1-(4-chloro-3-fluorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid

C13H13ClFNO3 — CID 106703612

IUPAC1-(4-chloro-3-fluorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)c2ccc(Cl)c(F)c2)CC1C(=O)O
InChIInChI=1S/C13H13ClFNO3/c1-7-5-16(6-9(7)13(18)19)12(17)8-2-3-10(14)11(15)4-8/h2-4,7,9H,5-6H2,1H3,(H,18,19)
InChIKeyIASGNGQENYNXCJ-UHFFFAOYSA-N
MW285.70 g/mol
LogP2.27
Rot. Bonds2

About 1-(4-chloro-3-fluorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid

1-(4-chloro-3-fluorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 106703612) has the molecular formula C13H13ClFNO3 and a molecular weight of 285.70 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-chloro-3-fluorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid
PubChem CID106703612
Molecular FormulaC13H13ClFNO3
Molecular Weight285.70 g/mol
Exact Mass285.06
IUPAC Name1-(4-chloro-3-fluorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)c2ccc(Cl)c(F)c2)CC1C(=O)O
InChIInChI=1S/C13H13ClFNO3/c1-7-5-16(6-9(7)13(18)19)12(17)8-2-3-10(14)11(15)4-8/h2-4,7,9H,5-6H2,1H3,(H,18,19)
InChIKeyIASGNGQENYNXCJ-UHFFFAOYSA-N
XLogP2.27
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.70
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4S)-1-(2,5-dichlorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 114085408
1-(4-fluoro-3-methoxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 81283944
(4-chloro-3-fluorophenyl)-(3-chloro-4-methylpiperidin-1-yl)methanone
CID 107994389
1-(4-amino-3,5-dichlorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 82832872
(3S,4S)-1-[4-chloro-3-(2-oxoimidazolidin-1-yl)benzoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120953519
1-(2-chloro-5-methylsulfanylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63720312
(3S,4S)-1-(6-chloropyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 114085428
1-(6-chloropyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63722081
(3S,4S)-1-(3-bromo-4-chlorobenzoyl)-4-methylpyrrolidine-3-carboxamide
CID 128984101
(3S,4S)-4-methyl-1-(4-phenylbenzoyl)pyrrolidine-3-carboxylic acid
CID 120952873
(4-chloro-3-fluorophenyl)-(4-methylpiperazin-1-yl)methanone
CID 103875464
1-(3-chloro-5-methylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 81322982

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-chloro-3-fluorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid (CID 106703612) is 1-(4-chloro-3-fluorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-chloro-3-fluorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-chloro-3-fluorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid is CC1CN(C(=O)c2ccc(Cl)c(F)c2)CC1C(=O)O.
What is the InChIKey of 1-(4-chloro-3-fluorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is IASGNGQENYNXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNO3/c1-7-5-16(6-9(7)13(18)19)12(17)8-2-3-10(14)11(15)4-8/h2-4,7,9H,5-6H2,1H3,(H,18,19).
What are the key properties of 1-(4-chloro-3-fluorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid?
1-(4-chloro-3-fluorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 285.70 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-fluorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 106703612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).