2-[(3-cyano-3-phenylcyclobutyl)amino]-3-methylbutanoic acid

C16H20N2O2 — CID 64904218

IUPAC2-[(3-cyano-3-phenylcyclobutyl)amino]-3-methylbutanoic acid
SMILESCC(C)C(NC1CC(C#N)(c2ccccc2)C1)C(=O)O
InChIInChI=1S/C16H20N2O2/c1-11(2)14(15(19)20)18-13-8-16(9-13,10-17)12-6-4-3-5-7-12/h3-7,11,13-14,18H,8-9H2,1-2H3,(H,19,20)
InChIKeyDTKKNEYKGVGONZ-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.31
Rot. Bonds5

About 2-[(3-cyano-3-phenylcyclobutyl)amino]-3-methylbutanoic acid

2-[(3-cyano-3-phenylcyclobutyl)amino]-3-methylbutanoic acid (PubChem CID 64904218) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 2-[(3-cyano-3-phenylcyclobutyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(3-cyano-3-phenylcyclobutyl)amino]-3-methylbutanoic acid
PubChem CID64904218
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name2-[(3-cyano-3-phenylcyclobutyl)amino]-3-methylbutanoic acid
SMILESCC(C)C(NC1CC(C#N)(c2ccccc2)C1)C(=O)O
InChIInChI=1S/C16H20N2O2/c1-11(2)14(15(19)20)18-13-8-16(9-13,10-17)12-6-4-3-5-7-12/h3-7,11,13-14,18H,8-9H2,1-2H3,(H,19,20)
InChIKeyDTKKNEYKGVGONZ-UHFFFAOYSA-N
XLogP2.31
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-3-phenylcyclobutyl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[(3-cyano-3-phenylcyclobutyl)amino]-3-methylbutanoic acid (CID 64904218) is 2-[(3-cyano-3-phenylcyclobutyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(3-cyano-3-phenylcyclobutyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(3-cyano-3-phenylcyclobutyl)amino]-3-methylbutanoic acid is CC(C)C(NC1CC(C#N)(c2ccccc2)C1)C(=O)O.
What is the InChIKey of 2-[(3-cyano-3-phenylcyclobutyl)amino]-3-methylbutanoic acid?
The InChIKey is DTKKNEYKGVGONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-11(2)14(15(19)20)18-13-8-16(9-13,10-17)12-6-4-3-5-7-12/h3-7,11,13-14,18H,8-9H2,1-2H3,(H,19,20).
What are the key properties of 2-[(3-cyano-3-phenylcyclobutyl)amino]-3-methylbutanoic acid?
2-[(3-cyano-3-phenylcyclobutyl)amino]-3-methylbutanoic acid has a molecular weight of 272.35 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-3-phenylcyclobutyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 64904218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).