1-(4-chloro-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid

C13H13ClFNO3 — CID 63146558

IUPAC1-(4-chloro-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)c2ccc(Cl)cc2F)C1
InChIInChI=1S/C13H13ClFNO3/c1-13(12(18)19)4-5-16(7-13)11(17)9-3-2-8(14)6-10(9)15/h2-3,6H,4-5,7H2,1H3,(H,18,19)
InChIKeyUYBHGRFXSSIUGU-UHFFFAOYSA-N
MW285.70 g/mol
LogP2.42
Rot. Bonds2

About 1-(4-chloro-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid

1-(4-chloro-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 63146558) has the molecular formula C13H13ClFNO3 and a molecular weight of 285.70 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-chloro-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
PubChem CID63146558
Molecular FormulaC13H13ClFNO3
Molecular Weight285.70 g/mol
Exact Mass285.06
IUPAC Name1-(4-chloro-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)c2ccc(Cl)cc2F)C1
InChIInChI=1S/C13H13ClFNO3/c1-13(12(18)19)4-5-16(7-13)11(17)9-3-2-8(14)6-10(9)15/h2-3,6H,4-5,7H2,1H3,(H,18,19)
InChIKeyUYBHGRFXSSIUGU-UHFFFAOYSA-N
XLogP2.42
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 ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-chloro-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55167093
1-(5-chloro-2-iodobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 113263393
1-(2-bromo-4-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63142723
3-methyl-1-(2,3,4-trifluorobenzoyl)piperidine-3-carboxylic acid
CID 79757244
1-[(4-chloro-2-fluorophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122010820
1-(3,5-dichloro-2-iodobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146347
1-(4-bromo-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxamide
CID 114082008
1-[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256811
6-(4-chloro-2-fluorobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 131963262
1-(2-chloro-5-pyrrol-1-ylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 166258815
1-(2-chloro-3-fluorobenzoyl)-4-methylpiperidine-4-carboxylic acid
CID 81454562
1-(4-chloro-1-methylpyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146867

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-chloro-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid (CID 63146558) is 1-(4-chloro-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-chloro-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-chloro-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)c2ccc(Cl)cc2F)C1.
What is the InChIKey of 1-(4-chloro-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is UYBHGRFXSSIUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNO3/c1-13(12(18)19)4-5-16(7-13)11(17)9-3-2-8(14)6-10(9)15/h2-3,6H,4-5,7H2,1H3,(H,18,19).
What are the key properties of 1-(4-chloro-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid?
1-(4-chloro-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 285.70 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63146558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).