(3S)-1-(2-chloro-3-fluorobenzoyl)pyrrolidine-3-carboxylic acid

C12H11ClFNO3 — CID 129393963

IUPAC(3S)-1-(2-chloro-3-fluorobenzoyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCN(C(=O)c2cccc(F)c2Cl)C1
InChIInChI=1S/C12H11ClFNO3/c13-10-8(2-1-3-9(10)14)11(16)15-5-4-7(6-15)12(17)18/h1-3,7H,4-6H2,(H,17,18)/t7-/m0/s1
InChIKeyGTXAZYVEUDKWAC-ZETCQYMHSA-N
MW271.67 g/mol
LogP2.03
Rot. Bonds2

About (3S)-1-(2-chloro-3-fluorobenzoyl)pyrrolidine-3-carboxylic acid

(3S)-1-(2-chloro-3-fluorobenzoyl)pyrrolidine-3-carboxylic acid (PubChem CID 129393963) has the molecular formula C12H11ClFNO3 and a molecular weight of 271.67 g/mol. Its IUPAC name is (3S)-1-(2-chloro-3-fluorobenzoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(2-chloro-3-fluorobenzoyl)pyrrolidine-3-carboxylic acid
PubChem CID129393963
Molecular FormulaC12H11ClFNO3
Molecular Weight271.67 g/mol
Exact Mass271.04
IUPAC Name(3S)-1-(2-chloro-3-fluorobenzoyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCN(C(=O)c2cccc(F)c2Cl)C1
InChIInChI=1S/C12H11ClFNO3/c13-10-8(2-1-3-9(10)14)11(16)15-5-4-7(6-15)12(17)18/h1-3,7H,4-6H2,(H,17,18)/t7-/m0/s1
InChIKeyGTXAZYVEUDKWAC-ZETCQYMHSA-N
XLogP2.03
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.67
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,3-difluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 63030779
(3S)-1-(2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 129368662
(2-chloro-3-fluorophenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114680247
(2-chloro-3-fluorophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 112627294
1-(3-chloro-2-fluorobenzoyl)piperidine-3-carboxylic acid
CID 81266012
1-(2,3-difluorobenzoyl)piperidine-4-carboxylic acid
CID 62650616
(3S)-1-(3-fluoro-2-methylbenzoyl)piperidine-3-carboxylic acid
CID 122107144
1-(2-chloro-3-fluorobenzoyl)azepane-2-carboxylic acid
CID 81453685
ethyl (3S)-1-(2-chloro-3-fluorobenzoyl)piperidine-3-carboxylate
CID 81338267
1-(2-acetylbenzoyl)pyrrolidine-3-carboxylic acid
CID 119353894
1-(2-aminobenzoyl)pyrrolidine-3-carboxylic acid
CID 22322640
(3S)-1-[5-(2,6-difluorophenyl)-1H-pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 124610704

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-chloro-3-fluorobenzoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(2-chloro-3-fluorobenzoyl)pyrrolidine-3-carboxylic acid (CID 129393963) is (3S)-1-(2-chloro-3-fluorobenzoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(2-chloro-3-fluorobenzoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(2-chloro-3-fluorobenzoyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CCN(C(=O)c2cccc(F)c2Cl)C1.
What is the InChIKey of (3S)-1-(2-chloro-3-fluorobenzoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is GTXAZYVEUDKWAC-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H11ClFNO3/c13-10-8(2-1-3-9(10)14)11(16)15-5-4-7(6-15)12(17)18/h1-3,7H,4-6H2,(H,17,18)/t7-/m0/s1.
What are the key properties of (3S)-1-(2-chloro-3-fluorobenzoyl)pyrrolidine-3-carboxylic acid?
(3S)-1-(2-chloro-3-fluorobenzoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 271.67 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-chloro-3-fluorobenzoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 129393963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).