4-[2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]heptanoic acid

C16H25NO4 — CID 64835145

IUPAC4-[2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]heptanoic acid
SMILESCCCC(CCC(=O)O)CCN1C(=O)C2C(C1=O)C2(C)C
InChIInChI=1S/C16H25NO4/c1-4-5-10(6-7-11(18)19)8-9-17-14(20)12-13(15(17)21)16(12,2)3/h10,12-13H,4-9H2,1-3H3,(H,18,19)
InChIKeyATNWNAYQEWJJMA-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.30
Rot. Bonds8

About 4-[2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]heptanoic acid

4-[2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]heptanoic acid (PubChem CID 64835145) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is 4-[2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]heptanoic acid.

Molecular Properties

Compound Name4-[2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]heptanoic acid
PubChem CID64835145
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name4-[2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]heptanoic acid
SMILESCCCC(CCC(=O)O)CCN1C(=O)C2C(C1=O)C2(C)C
InChIInChI=1S/C16H25NO4/c1-4-5-10(6-7-11(18)19)8-9-17-14(20)12-13(15(17)21)16(12,2)3/h10,12-13H,4-9H2,1-3H3,(H,18,19)
InChIKeyATNWNAYQEWJJMA-UHFFFAOYSA-N
XLogP2.30
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]heptanoic 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-[2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]heptanoic acid?
The IUPAC name of 4-[2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]heptanoic acid (CID 64835145) is 4-[2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]heptanoic acid.
What is the SMILES notation for 4-[2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]heptanoic acid?
The canonical SMILES for 4-[2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]heptanoic acid is CCCC(CCC(=O)O)CCN1C(=O)C2C(C1=O)C2(C)C.
What is the InChIKey of 4-[2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]heptanoic acid?
The InChIKey is ATNWNAYQEWJJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-4-5-10(6-7-11(18)19)8-9-17-14(20)12-13(15(17)21)16(12,2)3/h10,12-13H,4-9H2,1-3H3,(H,18,19).
What are the key properties of 4-[2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]heptanoic acid?
4-[2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]heptanoic acid has a molecular weight of 295.38 g/mol, XLogP of 2.30, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]heptanoic acid is sourced from PubChem (CID 64835145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).