1-[(1S)-1-carboxy-2-(2-chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid

C14H14ClNO5 — CID 168690375

IUPAC1-[(1S)-1-carboxy-2-(2-chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N([C@@H](Cc2ccccc2Cl)C(=O)O)C1
InChIInChI=1S/C14H14ClNO5/c15-10-4-2-1-3-8(10)5-11(14(20)21)16-7-9(13(18)19)6-12(16)17/h1-4,9,11H,5-7H2,(H,18,19)(H,20,21)/t9?,11-/m0/s1
InChIKeyJSERLPGZFRXOOV-UMJHXOGRSA-N
MW311.72 g/mol
LogP1.27
Rot. Bonds5

About 1-[(1S)-1-carboxy-2-(2-chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid

1-[(1S)-1-carboxy-2-(2-chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 168690375) has the molecular formula C14H14ClNO5 and a molecular weight of 311.72 g/mol. Its IUPAC name is 1-[(1S)-1-carboxy-2-(2-chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(1S)-1-carboxy-2-(2-chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID168690375
Molecular FormulaC14H14ClNO5
Molecular Weight311.72 g/mol
Exact Mass311.06
IUPAC Name1-[(1S)-1-carboxy-2-(2-chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N([C@@H](Cc2ccccc2Cl)C(=O)O)C1
InChIInChI=1S/C14H14ClNO5/c15-10-4-2-1-3-8(10)5-11(14(20)21)16-7-9(13(18)19)6-12(16)17/h1-4,9,11H,5-7H2,(H,18,19)(H,20,21)/t9?,11-/m0/s1
InChIKeyJSERLPGZFRXOOV-UMJHXOGRSA-N
XLogP1.27
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.72
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-(2-fluorophenyl)propanoic acid
CID 168695935
(2R)-2-(4-amino-2-oxopyrrolidin-1-yl)-3-(2-fluorophenyl)propanoic acid
CID 168699011
(3S)-1-benzhydryl-5-oxopyrrolidine-3-carboxylic acid
CID 735290
(2R)-3-(2-fluorophenyl)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)propanoic acid
CID 168713423
1-(5-amino-1-carboxypentyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690337
4-[4-[2-(2-chlorophenyl)acetyl]piperazine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
CID 48597700
(2S)-3-(2-bromophenyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid
CID 168675007
1-(2-carboxy-1-phenylethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690290
2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-phenylpropanoic acid
CID 168658961
3-(4-chlorophenyl)-2-(4-hydroxy-2-oxopyrrolidin-1-yl)propanoic acid
CID 168701665
(2S)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-(4-iodophenyl)propanoic acid
CID 168695921
3-(2,3-dichlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)propanoic acid
CID 140569768

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-carboxy-2-(2-chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(1S)-1-carboxy-2-(2-chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid (CID 168690375) is 1-[(1S)-1-carboxy-2-(2-chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(1S)-1-carboxy-2-(2-chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(1S)-1-carboxy-2-(2-chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid is O=C(O)C1CC(=O)N([C@@H](Cc2ccccc2Cl)C(=O)O)C1.
What is the InChIKey of 1-[(1S)-1-carboxy-2-(2-chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is JSERLPGZFRXOOV-UMJHXOGRSA-N. The full InChI is InChI=1S/C14H14ClNO5/c15-10-4-2-1-3-8(10)5-11(14(20)21)16-7-9(13(18)19)6-12(16)17/h1-4,9,11H,5-7H2,(H,18,19)(H,20,21)/t9?,11-/m0/s1.
What are the key properties of 1-[(1S)-1-carboxy-2-(2-chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[(1S)-1-carboxy-2-(2-chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 311.72 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-carboxy-2-(2-chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 168690375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).