4-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-2,2-dimethyl-4-oxobutanoic acid

C14H23NO4 — CID 119137976

IUPAC4-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)NC1C2CCOC2C1(C)C)C(=O)O
InChIInChI=1S/C14H23NO4/c1-13(2,12(17)18)7-9(16)15-10-8-5-6-19-11(8)14(10,3)4/h8,10-11H,5-7H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyZLKLEJFTPXGFCO-UHFFFAOYSA-N
MW269.34 g/mol
LogP1.42
Rot. Bonds4

About 4-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-2,2-dimethyl-4-oxobutanoic acid

4-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 119137976) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is 4-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID119137976
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name4-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)NC1C2CCOC2C1(C)C)C(=O)O
InChIInChI=1S/C14H23NO4/c1-13(2,12(17)18)7-9(16)15-10-8-5-6-19-11(8)14(10,3)4/h8,10-11H,5-7H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyZLKLEJFTPXGFCO-UHFFFAOYSA-N
XLogP1.42
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-2,2-dimethyl-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-2,2-dimethyl-4-oxobutanoic acid (CID 119137976) is 4-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-2,2-dimethyl-4-oxobutanoic acid is CC(C)(CC(=O)NC1C2CCOC2C1(C)C)C(=O)O.
What is the InChIKey of 4-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is ZLKLEJFTPXGFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4/c1-13(2,12(17)18)7-9(16)15-10-8-5-6-19-11(8)14(10,3)4/h8,10-11H,5-7H2,1-4H3,(H,15,16)(H,17,18).
What are the key properties of 4-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-2,2-dimethyl-4-oxobutanoic acid?
4-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 269.34 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 119137976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).