tert-butyl-[(4-cyano-4-methylcyclohexyl)methyl]carbamic acid

C14H24N2O2 — CID 67126538

IUPACtert-butyl-[(4-cyano-4-methylcyclohexyl)methyl]carbamic acid
SMILESCC1(C#N)CCC(CN(C(=O)O)C(C)(C)C)CC1
InChIInChI=1S/C14H24N2O2/c1-13(2,3)16(12(17)18)9-11-5-7-14(4,10-15)8-6-11/h11H,5-9H2,1-4H3,(H,17,18)
InChIKeyCVYLTSRDMNUXEK-UHFFFAOYSA-N
MW252.36 g/mol
LogP3.48
Rot. Bonds2

About tert-butyl-[(4-cyano-4-methylcyclohexyl)methyl]carbamic acid

tert-butyl-[(4-cyano-4-methylcyclohexyl)methyl]carbamic acid (PubChem CID 67126538) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is tert-butyl-[(4-cyano-4-methylcyclohexyl)methyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(4-cyano-4-methylcyclohexyl)methyl]carbamic acid
PubChem CID67126538
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Nametert-butyl-[(4-cyano-4-methylcyclohexyl)methyl]carbamic acid
SMILESCC1(C#N)CCC(CN(C(=O)O)C(C)(C)C)CC1
InChIInChI=1S/C14H24N2O2/c1-13(2,3)16(12(17)18)9-11-5-7-14(4,10-15)8-6-11/h11H,5-9H2,1-4H3,(H,17,18)
InChIKeyCVYLTSRDMNUXEK-UHFFFAOYSA-N
XLogP3.48
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze tert-butyl-[(4-cyano-4-methylcyclohexyl)methyl]carbamic 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 tert-butyl-[(4-cyano-4-methylcyclohexyl)methyl]carbamic acid?
The IUPAC name of tert-butyl-[(4-cyano-4-methylcyclohexyl)methyl]carbamic acid (CID 67126538) is tert-butyl-[(4-cyano-4-methylcyclohexyl)methyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(4-cyano-4-methylcyclohexyl)methyl]carbamic acid?
The canonical SMILES for tert-butyl-[(4-cyano-4-methylcyclohexyl)methyl]carbamic acid is CC1(C#N)CCC(CN(C(=O)O)C(C)(C)C)CC1.
What is the InChIKey of tert-butyl-[(4-cyano-4-methylcyclohexyl)methyl]carbamic acid?
The InChIKey is CVYLTSRDMNUXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2/c1-13(2,3)16(12(17)18)9-11-5-7-14(4,10-15)8-6-11/h11H,5-9H2,1-4H3,(H,17,18).
What are the key properties of tert-butyl-[(4-cyano-4-methylcyclohexyl)methyl]carbamic acid?
tert-butyl-[(4-cyano-4-methylcyclohexyl)methyl]carbamic acid has a molecular weight of 252.36 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(4-cyano-4-methylcyclohexyl)methyl]carbamic acid is sourced from PubChem (CID 67126538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).