1-(3-chloro-4-hydroxybenzoyl)pyrrolidine-3-carboxylic acid

C12H12ClNO4 — CID 63006768

IUPAC1-(3-chloro-4-hydroxybenzoyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2ccc(O)c(Cl)c2)C1
InChIInChI=1S/C12H12ClNO4/c13-9-5-7(1-2-10(9)15)11(16)14-4-3-8(6-14)12(17)18/h1-2,5,8,15H,3-4,6H2,(H,17,18)
InChIKeyWVINEIQRVWLHRS-UHFFFAOYSA-N
MW269.68 g/mol
LogP1.59
Rot. Bonds2

About 1-(3-chloro-4-hydroxybenzoyl)pyrrolidine-3-carboxylic acid

1-(3-chloro-4-hydroxybenzoyl)pyrrolidine-3-carboxylic acid (PubChem CID 63006768) has the molecular formula C12H12ClNO4 and a molecular weight of 269.68 g/mol. Its IUPAC name is 1-(3-chloro-4-hydroxybenzoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-4-hydroxybenzoyl)pyrrolidine-3-carboxylic acid
PubChem CID63006768
Molecular FormulaC12H12ClNO4
Molecular Weight269.68 g/mol
Exact Mass269.05
IUPAC Name1-(3-chloro-4-hydroxybenzoyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2ccc(O)c(Cl)c2)C1
InChIInChI=1S/C12H12ClNO4/c13-9-5-7(1-2-10(9)15)11(16)14-4-3-8(6-14)12(17)18/h1-2,5,8,15H,3-4,6H2,(H,17,18)
InChIKeyWVINEIQRVWLHRS-UHFFFAOYSA-N
XLogP1.59
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.68
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-4-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 55162757
(3-chloro-4-hydroxyphenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62918769
1-(3,4-dihydroxybenzoyl)piperidine-3-carboxylic acid
CID 107727974
1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 63030947
(3-chloro-4-hydroxyphenyl)-(3-methylpiperidin-1-yl)methanone
CID 18105294
(3S)-1-benzoylpyrrolidine-3-carboxylic acid
CID 92614961
(3-chloro-4-hydroxyphenyl)-(4-methoxypiperidin-1-yl)methanone
CID 43216506
(3-chloro-4-hydroxyphenyl)-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]methanone
CID 91837144
1-(3-chloro-4-hydroxybenzoyl)-N-phenylpiperidine-3-carboxamide
CID 18110511
1-(3,4-dihydroxybenzoyl)azetidine-3-carboxylic acid
CID 107728109
(3S)-1-(4-phenylbenzoyl)pyrrolidine-3-carboxylic acid
CID 124703559
1-(4-bromo-3-chlorobenzoyl)pyrrolidine-3-carboxamide
CID 113259113

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-hydroxybenzoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-chloro-4-hydroxybenzoyl)pyrrolidine-3-carboxylic acid (CID 63006768) is 1-(3-chloro-4-hydroxybenzoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-4-hydroxybenzoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-chloro-4-hydroxybenzoyl)pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)c2ccc(O)c(Cl)c2)C1.
What is the InChIKey of 1-(3-chloro-4-hydroxybenzoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is WVINEIQRVWLHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO4/c13-9-5-7(1-2-10(9)15)11(16)14-4-3-8(6-14)12(17)18/h1-2,5,8,15H,3-4,6H2,(H,17,18).
What are the key properties of 1-(3-chloro-4-hydroxybenzoyl)pyrrolidine-3-carboxylic acid?
1-(3-chloro-4-hydroxybenzoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 269.68 g/mol, XLogP of 1.59, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-hydroxybenzoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63006768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).