1-[2-(4-chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid

C13H14ClNO3 — CID 2779686

IUPAC1-[2-(4-chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(CCc2ccc(Cl)cc2)C1
InChIInChI=1S/C13H14ClNO3/c14-11-3-1-9(2-4-11)5-6-15-8-10(13(17)18)7-12(15)16/h1-4,10H,5-8H2,(H,17,18)
InChIKeyIMVZABZPKCETQX-UHFFFAOYSA-N
MW267.71 g/mol
LogP1.82
Rot. Bonds4

About 1-[2-(4-chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid

1-[2-(4-chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 2779686) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID2779686
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(CCc2ccc(Cl)cc2)C1
InChIInChI=1S/C13H14ClNO3/c14-11-3-1-9(2-4-11)5-6-15-8-10(13(17)18)7-12(15)16/h1-4,10H,5-8H2,(H,17,18)
InChIKeyIMVZABZPKCETQX-UHFFFAOYSA-N
XLogP1.82
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-Benzyl-5-oxo-pyrrolidine-3-carboxylic acid
CID 99024
1-[2-(4-Fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 3159590
4-{[2-(3-Chlorophenyl)ethyl]amino}-4-oxobutanoic acid
CID 1769580
3-Pyrrolidinecarboxylic acid, 5-oxo-1-(2-phenylethyl)-
CID 207650
[3-(4-Chloro-benzyl)-2,5-dioxo-pyrrolidin-1-yl]-acetic acid
CID 646157
1-[2-(4-Methylphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 4121251
3-(4-Chlorophenyl)-3-(2,5-dioxopyrrolidin-1-yl)propanoic acid
CID 3240976
1-(4-Chlorobenzyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2739200
4-{[2-(4-Chlorophenyl)ethyl]amino}-4-oxobutanoic acid
CID 3924042
2-(4-Chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 64065321
(3S*,4S*)-1-[(2-chlorophenyl)acetyl]-4-cyclopropyl-3-pyrrolidinecarboxylic acid
CID 72857440
4-[(4-Chlorobenzyl)amino]-4-oxobutanoic acid
CID 879591

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid (CID 2779686) is 1-[2-(4-chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid is O=C(O)C1CC(=O)N(CCc2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is IMVZABZPKCETQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3/c14-11-3-1-9(2-4-11)5-6-15-8-10(13(17)18)7-12(15)16/h1-4,10H,5-8H2,(H,17,18).
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[2-(4-chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 267.71 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 2779686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).