3-amino-1-(4-chloro-2,5-difluorobenzoyl)pyrrolidine-3-carboxylic acid

C12H11ClF2N2O3 — CID 107323452

IUPAC3-amino-1-(4-chloro-2,5-difluorobenzoyl)pyrrolidine-3-carboxylic acid
SMILESNC1(C(=O)O)CCN(C(=O)c2cc(F)c(Cl)cc2F)C1
InChIInChI=1S/C12H11ClF2N2O3/c13-7-4-8(14)6(3-9(7)15)10(18)17-2-1-12(16,5-17)11(19)20/h3-4H,1-2,5,16H2,(H,19,20)
InChIKeyQMORUOOROKUKGS-UHFFFAOYSA-N
MW304.68 g/mol
LogP1.25
Rot. Bonds2

About 3-amino-1-(4-chloro-2,5-difluorobenzoyl)pyrrolidine-3-carboxylic acid

3-amino-1-(4-chloro-2,5-difluorobenzoyl)pyrrolidine-3-carboxylic acid (PubChem CID 107323452) has the molecular formula C12H11ClF2N2O3 and a molecular weight of 304.68 g/mol. Its IUPAC name is 3-amino-1-(4-chloro-2,5-difluorobenzoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-(4-chloro-2,5-difluorobenzoyl)pyrrolidine-3-carboxylic acid
PubChem CID107323452
Molecular FormulaC12H11ClF2N2O3
Molecular Weight304.68 g/mol
Exact Mass304.04
IUPAC Name3-amino-1-(4-chloro-2,5-difluorobenzoyl)pyrrolidine-3-carboxylic acid
SMILESNC1(C(=O)O)CCN(C(=O)c2cc(F)c(Cl)cc2F)C1
InChIInChI=1S/C12H11ClF2N2O3/c13-7-4-8(14)6(3-9(7)15)10(18)17-2-1-12(16,5-17)11(19)20/h3-4H,1-2,5,16H2,(H,19,20)
InChIKeyQMORUOOROKUKGS-UHFFFAOYSA-N
XLogP1.25
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.68
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-amino-1-(2-chloro-4-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 107323260
3-amino-1-(2,3-dichlorobenzoyl)pyrrolidine-3-carboxylic acid
CID 107323701
(4-chloro-2,5-difluorophenyl)-pyrrolidin-1-ylmethanone
CID 82772045
3-amino-1-(4-chlorobenzoyl)pyrrolidine-3-carboxylic acid
CID 107323378
3-amino-1-(4-fluoro-2-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 107323009
(4-chloro-2,5-difluorophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 82772050
3-amino-1-(5-chloropyridine-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 107322971
3-amino-1-[2-(2-chloro-6-fluorophenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 107322940
3-amino-1-(3,5-dimethylbenzoyl)pyrrolidine-3-carboxylic acid
CID 107323029
1-(2-chloro-4,5-dimethylbenzoyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 120529626
1-(5-chloro-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55167093
3-amino-1-(2-hydroxy-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 107323662

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-chloro-2,5-difluorobenzoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-amino-1-(4-chloro-2,5-difluorobenzoyl)pyrrolidine-3-carboxylic acid (CID 107323452) is 3-amino-1-(4-chloro-2,5-difluorobenzoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-amino-1-(4-chloro-2,5-difluorobenzoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-amino-1-(4-chloro-2,5-difluorobenzoyl)pyrrolidine-3-carboxylic acid is NC1(C(=O)O)CCN(C(=O)c2cc(F)c(Cl)cc2F)C1.
What is the InChIKey of 3-amino-1-(4-chloro-2,5-difluorobenzoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is QMORUOOROKUKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF2N2O3/c13-7-4-8(14)6(3-9(7)15)10(18)17-2-1-12(16,5-17)11(19)20/h3-4H,1-2,5,16H2,(H,19,20).
What are the key properties of 3-amino-1-(4-chloro-2,5-difluorobenzoyl)pyrrolidine-3-carboxylic acid?
3-amino-1-(4-chloro-2,5-difluorobenzoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 304.68 g/mol, XLogP of 1.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4-chloro-2,5-difluorobenzoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107323452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).