3-[(3,3,5-trimethylcyclohexyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C17H27NO4 — CID 4083369

IUPAC3-[(3,3,5-trimethylcyclohexyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC1CC(NC(=O)C2C3CCC(O3)C2C(=O)O)CC(C)(C)C1
InChIInChI=1S/C17H27NO4/c1-9-6-10(8-17(2,3)7-9)18-15(19)13-11-4-5-12(22-11)14(13)16(20)21/h9-14H,4-8H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyGDYZQHMAUYZCAF-UHFFFAOYSA-N
MW309.41 g/mol
LogP2.20
Rot. Bonds3

About 3-[(3,3,5-trimethylcyclohexyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

3-[(3,3,5-trimethylcyclohexyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 4083369) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is 3-[(3,3,5-trimethylcyclohexyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3,3,5-trimethylcyclohexyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID4083369
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Name3-[(3,3,5-trimethylcyclohexyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC1CC(NC(=O)C2C3CCC(O3)C2C(=O)O)CC(C)(C)C1
InChIInChI=1S/C17H27NO4/c1-9-6-10(8-17(2,3)7-9)18-15(19)13-11-4-5-12(22-11)14(13)16(20)21/h9-14H,4-8H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyGDYZQHMAUYZCAF-UHFFFAOYSA-N
XLogP2.20
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(3,3,5-trimethylcyclohexyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic 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 3-[(3,3,5-trimethylcyclohexyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[(3,3,5-trimethylcyclohexyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 4083369) is 3-[(3,3,5-trimethylcyclohexyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[(3,3,5-trimethylcyclohexyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[(3,3,5-trimethylcyclohexyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is CC1CC(NC(=O)C2C3CCC(O3)C2C(=O)O)CC(C)(C)C1.
What is the InChIKey of 3-[(3,3,5-trimethylcyclohexyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is GDYZQHMAUYZCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO4/c1-9-6-10(8-17(2,3)7-9)18-15(19)13-11-4-5-12(22-11)14(13)16(20)21/h9-14H,4-8H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 3-[(3,3,5-trimethylcyclohexyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
3-[(3,3,5-trimethylcyclohexyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 309.41 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,3,5-trimethylcyclohexyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 4083369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).