(1R,4Z,8S)-9-tert-butyl-9-azabicyclo[6.1.0]non-4-ene

C12H21N — CID 170283660

IUPAC(1R,4Z,8S)-9-tert-butyl-9-azabicyclo[6.1.0]non-4-ene
SMILESCC(C)(C)N1[C@@H]2CC/C=C\CC[C@@H]21
InChIInChI=1S/C12H21N/c1-12(2,3)13-10-8-6-4-5-7-9-11(10)13/h4-5,10-11H,6-9H2,1-3H3/b5-4-/t10-,11+,13?
InChIKeyVEYPRTOKQQFRBJ-RNNFTJRJSA-N
MW179.31 g/mol
LogP2.97
Rot. Bonds

About (1R,4Z,8S)-9-tert-butyl-9-azabicyclo[6.1.0]non-4-ene

(1R,4Z,8S)-9-tert-butyl-9-azabicyclo[6.1.0]non-4-ene (PubChem CID 170283660) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is (1R,4Z,8S)-9-tert-butyl-9-azabicyclo[6.1.0]non-4-ene.

Molecular Properties

Compound Name(1R,4Z,8S)-9-tert-butyl-9-azabicyclo[6.1.0]non-4-ene
PubChem CID170283660
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name(1R,4Z,8S)-9-tert-butyl-9-azabicyclo[6.1.0]non-4-ene
SMILESCC(C)(C)N1[C@@H]2CC/C=C\CC[C@@H]21
InChIInChI=1S/C12H21N/c1-12(2,3)13-10-8-6-4-5-7-9-11(10)13/h4-5,10-11H,6-9H2,1-3H3/b5-4-/t10-,11+,13?
InChIKeyVEYPRTOKQQFRBJ-RNNFTJRJSA-N
XLogP2.97
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4Z,8S)-9-tert-butyl-9-azabicyclo[6.1.0]non-4-ene?
The IUPAC name of (1R,4Z,8S)-9-tert-butyl-9-azabicyclo[6.1.0]non-4-ene (CID 170283660) is (1R,4Z,8S)-9-tert-butyl-9-azabicyclo[6.1.0]non-4-ene.
What is the SMILES notation for (1R,4Z,8S)-9-tert-butyl-9-azabicyclo[6.1.0]non-4-ene?
The canonical SMILES for (1R,4Z,8S)-9-tert-butyl-9-azabicyclo[6.1.0]non-4-ene is CC(C)(C)N1[C@@H]2CC/C=C\CC[C@@H]21.
What is the InChIKey of (1R,4Z,8S)-9-tert-butyl-9-azabicyclo[6.1.0]non-4-ene?
The InChIKey is VEYPRTOKQQFRBJ-RNNFTJRJSA-N. The full InChI is InChI=1S/C12H21N/c1-12(2,3)13-10-8-6-4-5-7-9-11(10)13/h4-5,10-11H,6-9H2,1-3H3/b5-4-/t10-,11+,13?.
What are the key properties of (1R,4Z,8S)-9-tert-butyl-9-azabicyclo[6.1.0]non-4-ene?
(1R,4Z,8S)-9-tert-butyl-9-azabicyclo[6.1.0]non-4-ene has a molecular weight of 179.31 g/mol, XLogP of 2.97, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4Z,8S)-9-tert-butyl-9-azabicyclo[6.1.0]non-4-ene is sourced from PubChem (CID 170283660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).