1-(3-chloro-5-methylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid

C14H16ClNO3 — CID 81322982

IUPAC1-(3-chloro-5-methylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESCc1cc(Cl)cc(C(=O)N2CC(C)C(C(=O)O)C2)c1
InChIInChI=1S/C14H16ClNO3/c1-8-3-10(5-11(15)4-8)13(17)16-6-9(2)12(7-16)14(18)19/h3-5,9,12H,6-7H2,1-2H3,(H,18,19)
InChIKeyCFCGOSPUAFGGGW-UHFFFAOYSA-N
MW281.74 g/mol
LogP2.44
Rot. Bonds2

About 1-(3-chloro-5-methylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid

1-(3-chloro-5-methylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 81322982) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is 1-(3-chloro-5-methylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-5-methylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid
PubChem CID81322982
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC Name1-(3-chloro-5-methylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESCc1cc(Cl)cc(C(=O)N2CC(C)C(C(=O)O)C2)c1
InChIInChI=1S/C14H16ClNO3/c1-8-3-10(5-11(15)4-8)13(17)16-6-9(2)12(7-16)14(18)19/h3-5,9,12H,6-7H2,1-2H3,(H,18,19)
InChIKeyCFCGOSPUAFGGGW-UHFFFAOYSA-N
XLogP2.44
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-amino-3,5-dichlorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 82832872
4-methyl-1-(5-methylfuran-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 114819005
(3S,4S)-1-[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120952489
(3S,4S)-1-(3,5-dimethylbenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951094
(3S,4S)-1-(2,5-dichlorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 114085408
1-(4-chloro-3-fluorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 106703612
(4-bromopiperidin-1-yl)-(3-chloro-5-methylphenyl)methanone
CID 81324253
1-(6-chloropyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63722081
(3S,4S)-1-(6-chloropyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 114085428
(3S,4S)-1-(3-chloro-5-ethoxy-4-hydroxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 122112181
4-methyl-1-(pyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 102921512
(3-chloro-5-methylphenyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone
CID 81323896

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-methylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-chloro-5-methylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid (CID 81322982) is 1-(3-chloro-5-methylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-5-methylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-chloro-5-methylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid is Cc1cc(Cl)cc(C(=O)N2CC(C)C(C(=O)O)C2)c1.
What is the InChIKey of 1-(3-chloro-5-methylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is CFCGOSPUAFGGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO3/c1-8-3-10(5-11(15)4-8)13(17)16-6-9(2)12(7-16)14(18)19/h3-5,9,12H,6-7H2,1-2H3,(H,18,19).
What are the key properties of 1-(3-chloro-5-methylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid?
1-(3-chloro-5-methylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 281.74 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-methylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 81322982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).