3-amino-1-(5-chloro-2-cyanophenyl)pyrrolidine-3-carboxylic acid

C12H12ClN3O2 — CID 107325093

IUPAC3-amino-1-(5-chloro-2-cyanophenyl)pyrrolidine-3-carboxylic acid
SMILESN#Cc1ccc(Cl)cc1N1CCC(N)(C(=O)O)C1
InChIInChI=1S/C12H12ClN3O2/c13-9-2-1-8(6-14)10(5-9)16-4-3-12(15,7-16)11(17)18/h1-2,5H,3-4,7,15H2,(H,17,18)
InChIKeyNYCQOPBYFXRQTG-UHFFFAOYSA-N
MW265.70 g/mol
LogP1.20
Rot. Bonds2

About 3-amino-1-(5-chloro-2-cyanophenyl)pyrrolidine-3-carboxylic acid

3-amino-1-(5-chloro-2-cyanophenyl)pyrrolidine-3-carboxylic acid (PubChem CID 107325093) has the molecular formula C12H12ClN3O2 and a molecular weight of 265.70 g/mol. Its IUPAC name is 3-amino-1-(5-chloro-2-cyanophenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-(5-chloro-2-cyanophenyl)pyrrolidine-3-carboxylic acid
PubChem CID107325093
Molecular FormulaC12H12ClN3O2
Molecular Weight265.70 g/mol
Exact Mass265.06
IUPAC Name3-amino-1-(5-chloro-2-cyanophenyl)pyrrolidine-3-carboxylic acid
SMILESN#Cc1ccc(Cl)cc1N1CCC(N)(C(=O)O)C1
InChIInChI=1S/C12H12ClN3O2/c13-9-2-1-8(6-14)10(5-9)16-4-3-12(15,7-16)11(17)18/h1-2,5H,3-4,7,15H2,(H,17,18)
InChIKeyNYCQOPBYFXRQTG-UHFFFAOYSA-N
XLogP1.20
TPSA90.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-chloro-2-cyanophenyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63147056
4-chloro-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile
CID 103868188
1-(5-chloro-2-cyanophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106150510
3-amino-1-(2-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 117011902
3-amino-1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 107325367
3-amino-1-(3-cyano-4-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 107325343
3-amino-1-(2,4-dimethylphenyl)pyrrolidine-3-carboxylic acid
CID 117011884
3-amino-1-(4-chlorobenzoyl)pyrrolidine-3-carboxylic acid
CID 107323378
4-chloro-2-(2,2-dimethylthiomorpholin-4-yl)benzonitrile
CID 115682921
3-[1-(5-chloro-2-cyanophenyl)piperidin-4-yl]propanoic acid
CID 63081906
3-amino-1-(5-cyanopyrazin-2-yl)pyrrolidine-3-carboxylic acid
CID 107325250
ethyl 1-(5-chloro-2-cyanophenyl)piperidine-4-carboxylate
CID 63083153

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(5-chloro-2-cyanophenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-amino-1-(5-chloro-2-cyanophenyl)pyrrolidine-3-carboxylic acid (CID 107325093) is 3-amino-1-(5-chloro-2-cyanophenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-amino-1-(5-chloro-2-cyanophenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-amino-1-(5-chloro-2-cyanophenyl)pyrrolidine-3-carboxylic acid is N#Cc1ccc(Cl)cc1N1CCC(N)(C(=O)O)C1.
What is the InChIKey of 3-amino-1-(5-chloro-2-cyanophenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is NYCQOPBYFXRQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2/c13-9-2-1-8(6-14)10(5-9)16-4-3-12(15,7-16)11(17)18/h1-2,5H,3-4,7,15H2,(H,17,18).
What are the key properties of 3-amino-1-(5-chloro-2-cyanophenyl)pyrrolidine-3-carboxylic acid?
3-amino-1-(5-chloro-2-cyanophenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 265.70 g/mol, XLogP of 1.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(5-chloro-2-cyanophenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107325093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).