Chemical Properties of 5-Oxo-1-phenylacetyl-pyrrolidine-2-carboxylic acid methyl ester

InChI

InChI=1S/C14H15NO4/c1-19-14(18)11-7-8-12(16)15(11)13(17)9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3

InChI Key

ODDCKAZQWSFWLA-UHFFFAOYSA-N

Formula

C14H15NO4

SMILES

COC(=O)C1CCC(=O)N1C(=O)Cc1ccccc1

Molecular Weight¹

261.28

Other Names

• 5-Oxoproline, N-(phenylacetyl), methyl ester

• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔvapH°	90.39	kJ/mol	Relay (1.0) Calculated Property
log10WS	-1.80		Relay (1.0) Calculated Property
logPoct/wat	0.920		Crippen Calculated Property
McVol	194.060	ml/mol	McGowan Calculated Property
Inp	[1988.00; 1988.00]
Inp	1988.00		NIST
Inp	1988.00		NIST
Inp	1988.00		NIST
Tboil	627.40	K	Relay (1.0) Calculated Property
Tfus	364.32	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Similar Compounds

Find more compounds similar to 5-Oxo-1-phenylacetyl-pyrrolidine-2-carboxylic acid methyl ester.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• McGowan Method
• NIST Webbook

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