(1R,4R,6R)-4-tert-butyl-7-oxabicyclo[4.1.0]heptane-1-carbonitrile

C11H17NO — CID 134881275

IUPAC(1R,4R,6R)-4-tert-butyl-7-oxabicyclo[4.1.0]heptane-1-carbonitrile
SMILESCC(C)(C)[C@@H]1CC[C@]2(C#N)O[C@@H]2C1
InChIInChI=1S/C11H17NO/c1-10(2,3)8-4-5-11(7-12)9(6-8)13-11/h8-9H,4-6H2,1-3H3/t8-,9-,11-/m1/s1
InChIKeyARKXEMJFFJZRPW-FXPVBKGRSA-N
MW179.26 g/mol
LogP2.49
Rot. Bonds

About (1R,4R,6R)-4-tert-butyl-7-oxabicyclo[4.1.0]heptane-1-carbonitrile

(1R,4R,6R)-4-tert-butyl-7-oxabicyclo[4.1.0]heptane-1-carbonitrile (PubChem CID 134881275) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is (1R,4R,6R)-4-tert-butyl-7-oxabicyclo[4.1.0]heptane-1-carbonitrile.

Molecular Properties

Compound Name(1R,4R,6R)-4-tert-butyl-7-oxabicyclo[4.1.0]heptane-1-carbonitrile
PubChem CID134881275
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name(1R,4R,6R)-4-tert-butyl-7-oxabicyclo[4.1.0]heptane-1-carbonitrile
SMILESCC(C)(C)[C@@H]1CC[C@]2(C#N)O[C@@H]2C1
InChIInChI=1S/C11H17NO/c1-10(2,3)8-4-5-11(7-12)9(6-8)13-11/h8-9H,4-6H2,1-3H3/t8-,9-,11-/m1/s1
InChIKeyARKXEMJFFJZRPW-FXPVBKGRSA-N
XLogP2.49
TPSA36.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,4R,6R)-4-tert-butyl-7-oxabicyclo[4.1.0]heptane-1-carbonitrile 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 (1R,4R,6R)-4-tert-butyl-7-oxabicyclo[4.1.0]heptane-1-carbonitrile?
The IUPAC name of (1R,4R,6R)-4-tert-butyl-7-oxabicyclo[4.1.0]heptane-1-carbonitrile (CID 134881275) is (1R,4R,6R)-4-tert-butyl-7-oxabicyclo[4.1.0]heptane-1-carbonitrile.
What is the SMILES notation for (1R,4R,6R)-4-tert-butyl-7-oxabicyclo[4.1.0]heptane-1-carbonitrile?
The canonical SMILES for (1R,4R,6R)-4-tert-butyl-7-oxabicyclo[4.1.0]heptane-1-carbonitrile is CC(C)(C)[C@@H]1CC[C@]2(C#N)O[C@@H]2C1.
What is the InChIKey of (1R,4R,6R)-4-tert-butyl-7-oxabicyclo[4.1.0]heptane-1-carbonitrile?
The InChIKey is ARKXEMJFFJZRPW-FXPVBKGRSA-N. The full InChI is InChI=1S/C11H17NO/c1-10(2,3)8-4-5-11(7-12)9(6-8)13-11/h8-9H,4-6H2,1-3H3/t8-,9-,11-/m1/s1.
What are the key properties of (1R,4R,6R)-4-tert-butyl-7-oxabicyclo[4.1.0]heptane-1-carbonitrile?
(1R,4R,6R)-4-tert-butyl-7-oxabicyclo[4.1.0]heptane-1-carbonitrile has a molecular weight of 179.26 g/mol, XLogP of 2.49, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,6R)-4-tert-butyl-7-oxabicyclo[4.1.0]heptane-1-carbonitrile is sourced from PubChem (CID 134881275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).