ethyl (3S)-2-oxo-4-phenylpyrrolidine-3-carboxylate

C13H15NO3 — CID 118038022

IUPACethyl (3S)-2-oxo-4-phenylpyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)NCC1c1ccccc1
InChIInChI=1S/C13H15NO3/c1-2-17-13(16)11-10(8-14-12(11)15)9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3,(H,14,15)/t10?,11-/m0/s1
InChIKeyQVGUCCHRJMBKNX-DTIOYNMSSA-N
MW233.27 g/mol
LogP1.08
Rot. Bonds3

About ethyl (3S)-2-oxo-4-phenylpyrrolidine-3-carboxylate

ethyl (3S)-2-oxo-4-phenylpyrrolidine-3-carboxylate (PubChem CID 118038022) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is ethyl (3S)-2-oxo-4-phenylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-2-oxo-4-phenylpyrrolidine-3-carboxylate
PubChem CID118038022
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Nameethyl (3S)-2-oxo-4-phenylpyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)NCC1c1ccccc1
InChIInChI=1S/C13H15NO3/c1-2-17-13(16)11-10(8-14-12(11)15)9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3,(H,14,15)/t10?,11-/m0/s1
InChIKeyQVGUCCHRJMBKNX-DTIOYNMSSA-N
XLogP1.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl (3S)-2-oxo-4-phenylpyrrolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-oxo-4-pyridin-3-ylpyrrolidine-3-carboxylate
CID 122402974
ethyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylate
CID 139293918
ethyl 4-(3-hydroxy-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate
CID 170994003
(3R,4S)-2-oxo-4-phenylpyrrolidine-3-carbohydrazide
CID 822739
(3S,4R)-2-oxo-4-phenylpyrrolidine-3-carbohydrazide
CID 822738
ethyl 2-oxo-4-phenyl-1,3,4,5-tetrahydro-1-benzazepine-3-carboxylate
CID 68606018
sodium;(4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylic acid;ethyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylate;hydroxide
CID 157149702
ethyl (3R,4S)-5-oxo-4-phenylpyrrolidine-3-carboxylate
CID 142553766
ethyl 4-[(3R)-2-oxo-4-phenylpyrrolidin-3-yl]benzoate
CID 141265276
ethyl (3S,4S)-4-methyl-2-oxopyrrolidine-3-carboxylate
CID 165064993
ethyl (3S,4S,5S)-2-oxo-4,5-diphenylpyrrolidine-3-carboxylate
CID 129438808
diethyl (2R,3S,5R,6S)-4-oxo-2,6-diphenylpiperidine-3,5-dicarboxylate
CID 100887053

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-2-oxo-4-phenylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3S)-2-oxo-4-phenylpyrrolidine-3-carboxylate (CID 118038022) is ethyl (3S)-2-oxo-4-phenylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-2-oxo-4-phenylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-2-oxo-4-phenylpyrrolidine-3-carboxylate is CCOC(=O)[C@@H]1C(=O)NCC1c1ccccc1.
What is the InChIKey of ethyl (3S)-2-oxo-4-phenylpyrrolidine-3-carboxylate?
The InChIKey is QVGUCCHRJMBKNX-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H15NO3/c1-2-17-13(16)11-10(8-14-12(11)15)9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3,(H,14,15)/t10?,11-/m0/s1.
What are the key properties of ethyl (3S)-2-oxo-4-phenylpyrrolidine-3-carboxylate?
ethyl (3S)-2-oxo-4-phenylpyrrolidine-3-carboxylate has a molecular weight of 233.27 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-2-oxo-4-phenylpyrrolidine-3-carboxylate is sourced from PubChem (CID 118038022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).