1-(3-fluoro-4-methylbenzoyl)pyrrolidine-2-carboxylic acid

C13H14FNO3 — CID 16775996

IUPAC1-(3-fluoro-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
SMILESCc1ccc(C(=O)N2CCCC2C(=O)O)cc1F
InChIInChI=1S/C13H14FNO3/c1-8-4-5-9(7-10(8)14)12(16)15-6-2-3-11(15)13(17)18/h4-5,7,11H,2-3,6H2,1H3,(H,17,18)
InChIKeyXCPYAMOKKBRAAR-UHFFFAOYSA-N
MW251.26 g/mol
LogP1.82
Rot. Bonds2

About 1-(3-fluoro-4-methylbenzoyl)pyrrolidine-2-carboxylic acid

1-(3-fluoro-4-methylbenzoyl)pyrrolidine-2-carboxylic acid (PubChem CID 16775996) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is 1-(3-fluoro-4-methylbenzoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-fluoro-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
PubChem CID16775996
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Name1-(3-fluoro-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
SMILESCc1ccc(C(=O)N2CCCC2C(=O)O)cc1F
InChIInChI=1S/C13H14FNO3/c1-8-4-5-9(7-10(8)14)12(16)15-6-2-3-11(15)13(17)18/h4-5,7,11H,2-3,6H2,1H3,(H,17,18)
InChIKeyXCPYAMOKKBRAAR-UHFFFAOYSA-N
XLogP1.82
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 13016794
1-(3-chloro-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 63194302
(2R)-1-(4-amino-3-fluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 78925672
1-(3-iodo-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 119357048
1-(3-amino-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 61159154
(2R,4S)-4-(dimethylamino)-1-(3-fluoro-4-methylbenzoyl)piperidine-2-carboxylic acid
CID 97391072
(2R)-1-(4-fluoro-3-methoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 81283582
(2S)-1-(3-bromo-4-methylbenzoyl)piperidine-2-carboxylic acid
CID 81472429
(2R)-1-(3-fluoro-4-sulfamoylbenzoyl)pyrrolidine-2-carboxylic acid
CID 167812921
(2R)-1-(3-fluoro-4-methoxybenzoyl)piperidine-2-carboxylic acid
CID 79034351
(2S)-1-(2,6-difluoro-3-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 82815286
1-(3-fluoro-4-morpholin-4-ylbenzoyl)pyrrolidine-2-carboxylic acid
CID 119356021

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methylbenzoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(3-fluoro-4-methylbenzoyl)pyrrolidine-2-carboxylic acid (CID 16775996) is 1-(3-fluoro-4-methylbenzoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-fluoro-4-methylbenzoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(3-fluoro-4-methylbenzoyl)pyrrolidine-2-carboxylic acid is Cc1ccc(C(=O)N2CCCC2C(=O)O)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methylbenzoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is XCPYAMOKKBRAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3/c1-8-4-5-9(7-10(8)14)12(16)15-6-2-3-11(15)13(17)18/h4-5,7,11H,2-3,6H2,1H3,(H,17,18).
What are the key properties of 1-(3-fluoro-4-methylbenzoyl)pyrrolidine-2-carboxylic acid?
1-(3-fluoro-4-methylbenzoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 251.26 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methylbenzoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 16775996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).