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

C12H12ClFN2O3 — CID 107323260

IUPAC3-amino-1-(2-chloro-4-fluorobenzoyl)pyrrolidine-3-carboxylic acid
SMILESNC1(C(=O)O)CCN(C(=O)c2ccc(F)cc2Cl)C1
InChIInChI=1S/C12H12ClFN2O3/c13-9-5-7(14)1-2-8(9)10(17)16-4-3-12(15,6-16)11(18)19/h1-2,5H,3-4,6,15H2,(H,18,19)
InChIKeyBXIFRACILKLTCF-UHFFFAOYSA-N
MW286.69 g/mol
LogP1.11
Rot. Bonds2

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

3-amino-1-(2-chloro-4-fluorobenzoyl)pyrrolidine-3-carboxylic acid (PubChem CID 107323260) has the molecular formula C12H12ClFN2O3 and a molecular weight of 286.69 g/mol. Its IUPAC name is 3-amino-1-(2-chloro-4-fluorobenzoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-(2-chloro-4-fluorobenzoyl)pyrrolidine-3-carboxylic acid
PubChem CID107323260
Molecular FormulaC12H12ClFN2O3
Molecular Weight286.69 g/mol
Exact Mass286.05
IUPAC Name3-amino-1-(2-chloro-4-fluorobenzoyl)pyrrolidine-3-carboxylic acid
SMILESNC1(C(=O)O)CCN(C(=O)c2ccc(F)cc2Cl)C1
InChIInChI=1S/C12H12ClFN2O3/c13-9-5-7(14)1-2-8(9)10(17)16-4-3-12(15,6-16)11(18)19/h1-2,5H,3-4,6,15H2,(H,18,19)
InChIKeyBXIFRACILKLTCF-UHFFFAOYSA-N
XLogP1.11
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.69
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-(4-fluoro-2-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 107323009
3-amino-1-(4-chloro-2,5-difluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 107323452
3-amino-1-(2,3-dichlorobenzoyl)pyrrolidine-3-carboxylic acid
CID 107323701
[4-(1-aminocyclopentanecarbonyl)piperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone;hydrochloride
CID 119307828
(4-amino-3,3-dimethylpiperidin-1-yl)-(2-chloro-4-fluorophenyl)methanone
CID 120820405
3-amino-1-(4-chlorobenzoyl)pyrrolidine-3-carboxylic acid
CID 107323378
3-amino-1-(2-hydroxy-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 107323662
(2-chloro-4-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 46797435
(2S)-2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]propan-1-one
CID 119307814
(2-chloro-4-fluorophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62916558
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

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2-chloro-4-fluorobenzoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-amino-1-(2-chloro-4-fluorobenzoyl)pyrrolidine-3-carboxylic acid (CID 107323260) is 3-amino-1-(2-chloro-4-fluorobenzoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-amino-1-(2-chloro-4-fluorobenzoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-amino-1-(2-chloro-4-fluorobenzoyl)pyrrolidine-3-carboxylic acid is NC1(C(=O)O)CCN(C(=O)c2ccc(F)cc2Cl)C1.
What is the InChIKey of 3-amino-1-(2-chloro-4-fluorobenzoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is BXIFRACILKLTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2O3/c13-9-5-7(14)1-2-8(9)10(17)16-4-3-12(15,6-16)11(18)19/h1-2,5H,3-4,6,15H2,(H,18,19).
What are the key properties of 3-amino-1-(2-chloro-4-fluorobenzoyl)pyrrolidine-3-carboxylic acid?
3-amino-1-(2-chloro-4-fluorobenzoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 286.69 g/mol, XLogP of 1.11, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2-chloro-4-fluorobenzoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107323260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).