(2R)-1-(4-amino-3-fluorobenzoyl)pyrrolidine-2-carboxylic acid

C12H13FN2O3 — CID 78925672

IUPAC(2R)-1-(4-amino-3-fluorobenzoyl)pyrrolidine-2-carboxylic acid
SMILESNc1ccc(C(=O)N2CCC[C@@H]2C(=O)O)cc1F
InChIInChI=1S/C12H13FN2O3/c13-8-6-7(3-4-9(8)14)11(16)15-5-1-2-10(15)12(17)18/h3-4,6,10H,1-2,5,14H2,(H,17,18)/t10-/m1/s1
InChIKeyKODUOPWZDBPFMZ-SNVBAGLBSA-N
MW252.24 g/mol
LogP1.10
Rot. Bonds2

About (2R)-1-(4-amino-3-fluorobenzoyl)pyrrolidine-2-carboxylic acid

(2R)-1-(4-amino-3-fluorobenzoyl)pyrrolidine-2-carboxylic acid (PubChem CID 78925672) has the molecular formula C12H13FN2O3 and a molecular weight of 252.24 g/mol. Its IUPAC name is (2R)-1-(4-amino-3-fluorobenzoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-(4-amino-3-fluorobenzoyl)pyrrolidine-2-carboxylic acid
PubChem CID78925672
Molecular FormulaC12H13FN2O3
Molecular Weight252.24 g/mol
Exact Mass252.09
IUPAC Name(2R)-1-(4-amino-3-fluorobenzoyl)pyrrolidine-2-carboxylic acid
SMILESNc1ccc(C(=O)N2CCC[C@@H]2C(=O)O)cc1F
InChIInChI=1S/C12H13FN2O3/c13-8-6-7(3-4-9(8)14)11(16)15-5-1-2-10(15)12(17)18/h3-4,6,10H,1-2,5,14H2,(H,17,18)/t10-/m1/s1
InChIKeyKODUOPWZDBPFMZ-SNVBAGLBSA-N
XLogP1.10
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 13016794
1-(4-amino-3-fluorobenzoyl)-N-methylpyrrolidine-2-carboxamide
CID 62681861
1-(3-fluoro-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 16775996
(2R)-1-(3-fluoro-4-sulfamoylbenzoyl)pyrrolidine-2-carboxylic acid
CID 167812921
1-(3-amino-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 61159154
1-(3-amino-4-bromobenzoyl)pyrrolidine-2-carboxylic acid
CID 107812953
1-(4-amino-3-fluorobenzoyl)-4-ethylpiperidine-2-carboxylic acid
CID 114429755
1-(3-fluoro-4-morpholin-4-ylbenzoyl)pyrrolidine-2-carboxylic acid
CID 119356021
(2S)-1-[3-[(2S)-2-carboxypyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 11142918
(2R)-1-(4-fluoro-3-methoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 81283582
(2R)-1-(3-fluoro-4-methoxybenzoyl)piperidine-2-carboxylic acid
CID 79034351
(2S)-1-(naphthalene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 10508341

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-amino-3-fluorobenzoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-(4-amino-3-fluorobenzoyl)pyrrolidine-2-carboxylic acid (CID 78925672) is (2R)-1-(4-amino-3-fluorobenzoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-(4-amino-3-fluorobenzoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-(4-amino-3-fluorobenzoyl)pyrrolidine-2-carboxylic acid is Nc1ccc(C(=O)N2CCC[C@@H]2C(=O)O)cc1F.
What is the InChIKey of (2R)-1-(4-amino-3-fluorobenzoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is KODUOPWZDBPFMZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H13FN2O3/c13-8-6-7(3-4-9(8)14)11(16)15-5-1-2-10(15)12(17)18/h3-4,6,10H,1-2,5,14H2,(H,17,18)/t10-/m1/s1.
What are the key properties of (2R)-1-(4-amino-3-fluorobenzoyl)pyrrolidine-2-carboxylic acid?
(2R)-1-(4-amino-3-fluorobenzoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 252.24 g/mol, XLogP of 1.10, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-amino-3-fluorobenzoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 78925672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).