3-amino-4-(4-chlorophenyl)-4-cyanobutanoic acid

C11H11ClN2O2 — CID 170872427

IUPAC3-amino-4-(4-chlorophenyl)-4-cyanobutanoic acid
SMILESN#CC(c1ccc(Cl)cc1)C(N)CC(=O)O
InChIInChI=1S/C11H11ClN2O2/c12-8-3-1-7(2-4-8)9(6-13)10(14)5-11(15)16/h1-4,9-10H,5,14H2,(H,15,16)
InChIKeyPEZAXMOTZMJJMG-UHFFFAOYSA-N
MW238.67 g/mol
LogP1.75
Rot. Bonds4

About 3-amino-4-(4-chlorophenyl)-4-cyanobutanoic acid

3-amino-4-(4-chlorophenyl)-4-cyanobutanoic acid (PubChem CID 170872427) has the molecular formula C11H11ClN2O2 and a molecular weight of 238.67 g/mol. Its IUPAC name is 3-amino-4-(4-chlorophenyl)-4-cyanobutanoic acid.

Molecular Properties

Compound Name3-amino-4-(4-chlorophenyl)-4-cyanobutanoic acid
PubChem CID170872427
Molecular FormulaC11H11ClN2O2
Molecular Weight238.67 g/mol
Exact Mass238.05
IUPAC Name3-amino-4-(4-chlorophenyl)-4-cyanobutanoic acid
SMILESN#CC(c1ccc(Cl)cc1)C(N)CC(=O)O
InChIInChI=1S/C11H11ClN2O2/c12-8-3-1-7(2-4-8)9(6-13)10(14)5-11(15)16/h1-4,9-10H,5,14H2,(H,15,16)
InChIKeyPEZAXMOTZMJJMG-UHFFFAOYSA-N
XLogP1.75
TPSA87.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.67
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-chlorophenyl)-4-cyano-4-phenylbutanoic acid
CID 12834926
3-amino-3-(4-chlorophenyl)propanoic acid;azane
CID 175752194
3-(4-chlorophenyl)-4-cyanobutanoic acid
CID 83708650
4-amino-3-(4-chlorophenyl)hexanoic acid
CID 66099214
3,5-diamino-4-(4-chlorophenoxy)heptanedioic acid
CID 170872869
3-(4-chlorophenyl)-2,4-diphenylpentanedinitrile
CID 11428266
(3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoic acid
CID 2424184
3,4-diamino-4-(4-fluoro-3-methylphenyl)butanoic acid
CID 116942769
ethyl 3-(4-chlorophenyl)-3-cyanopropanoate
CID 13074184
2-(4-chlorophenyl)-3-phenylpentanedinitrile
CID 14202275
(3S)-3-amino-3-(4-chlorophenyl)propanamide
CID 29060060
3-(4-chlorophenyl)-5-(methylamino)-5-oxopentanoic acid
CID 82132170

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4-chlorophenyl)-4-cyanobutanoic acid?
The IUPAC name of 3-amino-4-(4-chlorophenyl)-4-cyanobutanoic acid (CID 170872427) is 3-amino-4-(4-chlorophenyl)-4-cyanobutanoic acid.
What is the SMILES notation for 3-amino-4-(4-chlorophenyl)-4-cyanobutanoic acid?
The canonical SMILES for 3-amino-4-(4-chlorophenyl)-4-cyanobutanoic acid is N#CC(c1ccc(Cl)cc1)C(N)CC(=O)O.
What is the InChIKey of 3-amino-4-(4-chlorophenyl)-4-cyanobutanoic acid?
The InChIKey is PEZAXMOTZMJJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O2/c12-8-3-1-7(2-4-8)9(6-13)10(14)5-11(15)16/h1-4,9-10H,5,14H2,(H,15,16).
What are the key properties of 3-amino-4-(4-chlorophenyl)-4-cyanobutanoic acid?
3-amino-4-(4-chlorophenyl)-4-cyanobutanoic acid has a molecular weight of 238.67 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4-chlorophenyl)-4-cyanobutanoic acid is sourced from PubChem (CID 170872427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).