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

C11H17NO — CID 134895442

IUPAC(1S,4R,6S)-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-YWVKMMECSA-N
MW179.26 g/mol
LogP2.49
Rot. Bonds

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

(1S,4R,6S)-4-tert-butyl-7-oxabicyclo[4.1.0]heptane-1-carbonitrile (PubChem CID 134895442) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is (1S,4R,6S)-4-tert-butyl-7-oxabicyclo[4.1.0]heptane-1-carbonitrile.

Molecular Properties

Compound Name(1S,4R,6S)-4-tert-butyl-7-oxabicyclo[4.1.0]heptane-1-carbonitrile
PubChem CID134895442
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name(1S,4R,6S)-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-YWVKMMECSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S)-4-tert-butyl-7-oxabicyclo[4.1.0]heptane-1-carbonitrile?
The IUPAC name of (1S,4R,6S)-4-tert-butyl-7-oxabicyclo[4.1.0]heptane-1-carbonitrile (CID 134895442) is (1S,4R,6S)-4-tert-butyl-7-oxabicyclo[4.1.0]heptane-1-carbonitrile.
What is the SMILES notation for (1S,4R,6S)-4-tert-butyl-7-oxabicyclo[4.1.0]heptane-1-carbonitrile?
The canonical SMILES for (1S,4R,6S)-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 (1S,4R,6S)-4-tert-butyl-7-oxabicyclo[4.1.0]heptane-1-carbonitrile?
The InChIKey is ARKXEMJFFJZRPW-YWVKMMECSA-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 (1S,4R,6S)-4-tert-butyl-7-oxabicyclo[4.1.0]heptane-1-carbonitrile?
(1S,4R,6S)-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 (1S,4R,6S)-4-tert-butyl-7-oxabicyclo[4.1.0]heptane-1-carbonitrile is sourced from PubChem (CID 134895442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).