(1R,2R,6R)-7-tert-butyl-2-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene

C15H27NO — CID 175881064

IUPAC(1R,2R,6R)-7-tert-butyl-2-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene
SMILESCCC(CC)O[C@@H]1C=CC[C@@H]2[C@H]1N2C(C)(C)C
InChIInChI=1S/C15H27NO/c1-6-11(7-2)17-13-10-8-9-12-14(13)16(12)15(3,4)5/h8,10-14H,6-7,9H2,1-5H3/t12-,13-,14-,16?/m1/s1
InChIKeyVSPORQNAGYVTDN-QFBZGTDSSA-N
MW237.39 g/mol
LogP3.37
Rot. Bonds4

About (1R,2R,6R)-7-tert-butyl-2-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene

(1R,2R,6R)-7-tert-butyl-2-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene (PubChem CID 175881064) has the molecular formula C15H27NO and a molecular weight of 237.39 g/mol. Its IUPAC name is (1R,2R,6R)-7-tert-butyl-2-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene.

Molecular Properties

Compound Name(1R,2R,6R)-7-tert-butyl-2-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene
PubChem CID175881064
Molecular FormulaC15H27NO
Molecular Weight237.39 g/mol
Exact Mass237.21
IUPAC Name(1R,2R,6R)-7-tert-butyl-2-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene
SMILESCCC(CC)O[C@@H]1C=CC[C@@H]2[C@H]1N2C(C)(C)C
InChIInChI=1S/C15H27NO/c1-6-11(7-2)17-13-10-8-9-12-14(13)16(12)15(3,4)5/h8,10-14H,6-7,9H2,1-5H3/t12-,13-,14-,16?/m1/s1
InChIKeyVSPORQNAGYVTDN-QFBZGTDSSA-N
XLogP3.37
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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,2R,6R)-7-tert-butyl-2-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene?
The IUPAC name of (1R,2R,6R)-7-tert-butyl-2-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene (CID 175881064) is (1R,2R,6R)-7-tert-butyl-2-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene.
What is the SMILES notation for (1R,2R,6R)-7-tert-butyl-2-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene?
The canonical SMILES for (1R,2R,6R)-7-tert-butyl-2-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene is CCC(CC)O[C@@H]1C=CC[C@@H]2[C@H]1N2C(C)(C)C.
What is the InChIKey of (1R,2R,6R)-7-tert-butyl-2-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene?
The InChIKey is VSPORQNAGYVTDN-QFBZGTDSSA-N. The full InChI is InChI=1S/C15H27NO/c1-6-11(7-2)17-13-10-8-9-12-14(13)16(12)15(3,4)5/h8,10-14H,6-7,9H2,1-5H3/t12-,13-,14-,16?/m1/s1.
What are the key properties of (1R,2R,6R)-7-tert-butyl-2-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene?
(1R,2R,6R)-7-tert-butyl-2-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene has a molecular weight of 237.39 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R)-7-tert-butyl-2-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene is sourced from PubChem (CID 175881064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).