(3,3,5-trimethylcyclohexyl) azepane-2-carboxylate

C16H29NO2 — CID 64563078

IUPAC(3,3,5-trimethylcyclohexyl) azepane-2-carboxylate
SMILESCC1CC(OC(=O)C2CCCCCN2)CC(C)(C)C1
InChIInChI=1S/C16H29NO2/c1-12-9-13(11-16(2,3)10-12)19-15(18)14-7-5-4-6-8-17-14/h12-14,17H,4-11H2,1-3H3
InChIKeyKCABQHXJXOFIOF-UHFFFAOYSA-N
MW267.41 g/mol
LogP3.28
Rot. Bonds2

About (3,3,5-trimethylcyclohexyl) azepane-2-carboxylate

(3,3,5-trimethylcyclohexyl) azepane-2-carboxylate (PubChem CID 64563078) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is (3,3,5-trimethylcyclohexyl) azepane-2-carboxylate.

Molecular Properties

Compound Name(3,3,5-trimethylcyclohexyl) azepane-2-carboxylate
PubChem CID64563078
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Name(3,3,5-trimethylcyclohexyl) azepane-2-carboxylate
SMILESCC1CC(OC(=O)C2CCCCCN2)CC(C)(C)C1
InChIInChI=1S/C16H29NO2/c1-12-9-13(11-16(2,3)10-12)19-15(18)14-7-5-4-6-8-17-14/h12-14,17H,4-11H2,1-3H3
InChIKeyKCABQHXJXOFIOF-UHFFFAOYSA-N
XLogP3.28
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3,3,5-trimethylcyclohexyl) azepane-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

(3,3,5-trimethylcyclohexyl) (2R)-pyrrolidine-2-carboxylate
CID 78923050
(3,5-dimethylcyclohexyl) piperidine-2-carboxylate
CID 64732036
(3,3,5-trimethylcyclohexyl) 3-piperidin-2-ylpropanoate
CID 63541867
[(1S,5S)-3,3,5-trimethylcyclohexyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 23623629
cycloheptyl (2R)-piperidine-2-carboxylate
CID 79034969
(3,3,5-trimethylcyclohexyl) 2-aminocyclohexane-1-carboxylate
CID 64815702
(3,3,5-trimethylcyclohexyl) 4-hydroxycyclohexane-1-carboxylate
CID 71616044
cycloheptyl azetidine-2-carboxylate
CID 131025825
(3-ethylcyclohexyl) (2R)-piperidine-2-carboxylate
CID 79034769
(3,3,5-trimethylcyclohexyl) 4-methylpiperidine-4-carboxylate
CID 63123585
[(1S,5S)-3,3,5-trimethylcyclohexyl] (2S)-2-hydroxypropanoate
CID 76962172
(2-methylcyclohexyl) pyrrolidine-2-carboxylate
CID 60716745

Frequently Asked Questions

What is the IUPAC name of (3,3,5-trimethylcyclohexyl) azepane-2-carboxylate?
The IUPAC name of (3,3,5-trimethylcyclohexyl) azepane-2-carboxylate (CID 64563078) is (3,3,5-trimethylcyclohexyl) azepane-2-carboxylate.
What is the SMILES notation for (3,3,5-trimethylcyclohexyl) azepane-2-carboxylate?
The canonical SMILES for (3,3,5-trimethylcyclohexyl) azepane-2-carboxylate is CC1CC(OC(=O)C2CCCCCN2)CC(C)(C)C1.
What is the InChIKey of (3,3,5-trimethylcyclohexyl) azepane-2-carboxylate?
The InChIKey is KCABQHXJXOFIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO2/c1-12-9-13(11-16(2,3)10-12)19-15(18)14-7-5-4-6-8-17-14/h12-14,17H,4-11H2,1-3H3.
What are the key properties of (3,3,5-trimethylcyclohexyl) azepane-2-carboxylate?
(3,3,5-trimethylcyclohexyl) azepane-2-carboxylate has a molecular weight of 267.41 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,5-trimethylcyclohexyl) azepane-2-carboxylate is sourced from PubChem (CID 64563078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).