1-[3-(4-chloroanilino)-3-oxopropyl]pyrrolidine-2-carboxylic acid

C14H17ClN2O3 — CID 122099678

IUPAC1-[3-(4-chloroanilino)-3-oxopropyl]pyrrolidine-2-carboxylic acid
SMILESO=C(CCN1CCCC1C(=O)O)Nc1ccc(Cl)cc1
InChIInChI=1S/C14H17ClN2O3/c15-10-3-5-11(6-4-10)16-13(18)7-9-17-8-1-2-12(17)14(19)20/h3-6,12H,1-2,7-9H2,(H,16,18)(H,19,20)
InChIKeyWLXATUZQEVDTLA-UHFFFAOYSA-N
MW296.75 g/mol
LogP2.22
Rot. Bonds5

About 1-[3-(4-chloroanilino)-3-oxopropyl]pyrrolidine-2-carboxylic acid

1-[3-(4-chloroanilino)-3-oxopropyl]pyrrolidine-2-carboxylic acid (PubChem CID 122099678) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is 1-[3-(4-chloroanilino)-3-oxopropyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-chloroanilino)-3-oxopropyl]pyrrolidine-2-carboxylic acid
PubChem CID122099678
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC Name1-[3-(4-chloroanilino)-3-oxopropyl]pyrrolidine-2-carboxylic acid
SMILESO=C(CCN1CCCC1C(=O)O)Nc1ccc(Cl)cc1
InChIInChI=1S/C14H17ClN2O3/c15-10-3-5-11(6-4-10)16-13(18)7-9-17-8-1-2-12(17)14(19)20/h3-6,12H,1-2,7-9H2,(H,16,18)(H,19,20)
InChIKeyWLXATUZQEVDTLA-UHFFFAOYSA-N
XLogP2.22
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(4-carbamoylanilino)-3-oxopropyl]pyrrolidine-2-carboxylic acid
CID 119909344
(2S)-1-[3-(4-methoxyanilino)-3-oxopropyl]pyrrolidine-2-carboxylic acid
CID 119910408
(2S)-1-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]pyrrolidine-2-carboxylic acid
CID 119910626
1-[3-(4-chloroanilino)-3-oxopropyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 122099723
(2R)-1-[2-(4-chloroanilino)-2-oxoethyl]pyrrolidine-2-carboxamide
CID 9405076
1-[3-[4-(aminomethyl)anilino]-3-oxopropyl]pyrrolidine-2-carboxamide
CID 43212141
N-(4-chlorophenyl)-3-piperidin-1-ylpropanamide chloride
CID 45109691
N-(4-chlorophenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]propanamide
CID 111750178
N-phenyl-3-[(2S)-2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]propanamide
CID 95143189
(2S)-1-[3-(4-chloro-2,5-dimethoxyanilino)-3-oxopropyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119910796
1-[2-(4-acetylanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 43442043
1-[2-(4-methoxyanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 43441727

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chloroanilino)-3-oxopropyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[3-(4-chloroanilino)-3-oxopropyl]pyrrolidine-2-carboxylic acid (CID 122099678) is 1-[3-(4-chloroanilino)-3-oxopropyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-(4-chloroanilino)-3-oxopropyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[3-(4-chloroanilino)-3-oxopropyl]pyrrolidine-2-carboxylic acid is O=C(CCN1CCCC1C(=O)O)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-[3-(4-chloroanilino)-3-oxopropyl]pyrrolidine-2-carboxylic acid?
The InChIKey is WLXATUZQEVDTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3/c15-10-3-5-11(6-4-10)16-13(18)7-9-17-8-1-2-12(17)14(19)20/h3-6,12H,1-2,7-9H2,(H,16,18)(H,19,20).
What are the key properties of 1-[3-(4-chloroanilino)-3-oxopropyl]pyrrolidine-2-carboxylic acid?
1-[3-(4-chloroanilino)-3-oxopropyl]pyrrolidine-2-carboxylic acid has a molecular weight of 296.75 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chloroanilino)-3-oxopropyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 122099678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).