ethyl (3R,4S)-5-oxo-4-phenylpyrrolidine-3-carboxylate

C13H15NO3 — CID 142553766

IUPACethyl (3R,4S)-5-oxo-4-phenylpyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CNC(=O)[C@@H]1c1ccccc1
InChIInChI=1S/C13H15NO3/c1-2-17-13(16)10-8-14-12(15)11(10)9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3,(H,14,15)/t10-,11+/m0/s1
InChIKeyHDTWFVJGEJAPDF-WDEREUQCSA-N
MW233.27 g/mol
LogP1.08
Rot. Bonds3

About ethyl (3R,4S)-5-oxo-4-phenylpyrrolidine-3-carboxylate

ethyl (3R,4S)-5-oxo-4-phenylpyrrolidine-3-carboxylate (PubChem CID 142553766) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is ethyl (3R,4S)-5-oxo-4-phenylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4S)-5-oxo-4-phenylpyrrolidine-3-carboxylate
PubChem CID142553766
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Nameethyl (3R,4S)-5-oxo-4-phenylpyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CNC(=O)[C@@H]1c1ccccc1
InChIInChI=1S/C13H15NO3/c1-2-17-13(16)10-8-14-12(15)11(10)9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3,(H,14,15)/t10-,11+/m0/s1
InChIKeyHDTWFVJGEJAPDF-WDEREUQCSA-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

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Related Compounds

ethyl (3S)-2-oxo-4-phenylpyrrolidine-3-carboxylate
CID 118038022
ethyl 4-[(3R)-2-oxo-4-phenylpyrrolidin-3-yl]benzoate
CID 141265276
ethyl 4-hydroxy-5-oxopyrrolidine-3-carboxylate
CID 130007839
ethyl (2R,3S)-5-oxo-2-phenyloxolane-3-carboxylate
CID 14399422
N-(cyclopropylmethyl)-2-oxo-2-[(3S,4R)-5-oxo-4-phenylpyrrolidin-3-yl]acetamide
CID 138523583
ethyl 2-phenylcyclopropane-1-carboxylate;2-phenylcyclopropane-1-carboxylic acid
CID 70636165
ethyl (2S,3R)-2-phenylpyrrolidine-3-carboxylate
CID 96575888
ethyl (2S)-2-phenylcyclohexane-1-carboxylate
CID 101094608
N-(cyclobutylmethyl)-2-oxo-2-[(4S)-5-oxo-4-phenylpyrrolidin-3-yl]acetamide
CID 166850917
diethyl (3R,4R)-6-oxopiperidine-3,4-dicarboxylate
CID 14201946
ethyl (1S,5R,6R)-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 169274214
diethyl (3S,4S)-6-oxopiperidine-3,4-dicarboxylate
CID 101129718

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4S)-5-oxo-4-phenylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3R,4S)-5-oxo-4-phenylpyrrolidine-3-carboxylate (CID 142553766) is ethyl (3R,4S)-5-oxo-4-phenylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3R,4S)-5-oxo-4-phenylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3R,4S)-5-oxo-4-phenylpyrrolidine-3-carboxylate is CCOC(=O)[C@H]1CNC(=O)[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (3R,4S)-5-oxo-4-phenylpyrrolidine-3-carboxylate?
The InChIKey is HDTWFVJGEJAPDF-WDEREUQCSA-N. The full InChI is InChI=1S/C13H15NO3/c1-2-17-13(16)10-8-14-12(15)11(10)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 (3R,4S)-5-oxo-4-phenylpyrrolidine-3-carboxylate?
ethyl (3R,4S)-5-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 (3R,4S)-5-oxo-4-phenylpyrrolidine-3-carboxylate is sourced from PubChem (CID 142553766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).