4-[(3-cyano-3-phenylcyclobutyl)amino]butanoic acid

C15H18N2O2 — CID 64905866

IUPAC4-[(3-cyano-3-phenylcyclobutyl)amino]butanoic acid
SMILESN#CC1(c2ccccc2)CC(NCCCC(=O)O)C1
InChIInChI=1S/C15H18N2O2/c16-11-15(12-5-2-1-3-6-12)9-13(10-15)17-8-4-7-14(18)19/h1-3,5-6,13,17H,4,7-10H2,(H,18,19)
InChIKeyVSIFCWOHWPFENC-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.06
Rot. Bonds6

About 4-[(3-cyano-3-phenylcyclobutyl)amino]butanoic acid

4-[(3-cyano-3-phenylcyclobutyl)amino]butanoic acid (PubChem CID 64905866) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 4-[(3-cyano-3-phenylcyclobutyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(3-cyano-3-phenylcyclobutyl)amino]butanoic acid
PubChem CID64905866
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name4-[(3-cyano-3-phenylcyclobutyl)amino]butanoic acid
SMILESN#CC1(c2ccccc2)CC(NCCCC(=O)O)C1
InChIInChI=1S/C15H18N2O2/c16-11-15(12-5-2-1-3-6-12)9-13(10-15)17-8-4-7-14(18)19/h1-3,5-6,13,17H,4,7-10H2,(H,18,19)
InChIKeyVSIFCWOHWPFENC-UHFFFAOYSA-N
XLogP2.06
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyano-3-phenylcyclobutyl)amino]butanoic acid?
The IUPAC name of 4-[(3-cyano-3-phenylcyclobutyl)amino]butanoic acid (CID 64905866) is 4-[(3-cyano-3-phenylcyclobutyl)amino]butanoic acid.
What is the SMILES notation for 4-[(3-cyano-3-phenylcyclobutyl)amino]butanoic acid?
The canonical SMILES for 4-[(3-cyano-3-phenylcyclobutyl)amino]butanoic acid is N#CC1(c2ccccc2)CC(NCCCC(=O)O)C1.
What is the InChIKey of 4-[(3-cyano-3-phenylcyclobutyl)amino]butanoic acid?
The InChIKey is VSIFCWOHWPFENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c16-11-15(12-5-2-1-3-6-12)9-13(10-15)17-8-4-7-14(18)19/h1-3,5-6,13,17H,4,7-10H2,(H,18,19).
What are the key properties of 4-[(3-cyano-3-phenylcyclobutyl)amino]butanoic acid?
4-[(3-cyano-3-phenylcyclobutyl)amino]butanoic acid has a molecular weight of 258.32 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyano-3-phenylcyclobutyl)amino]butanoic acid is sourced from PubChem (CID 64905866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).