(1R,5R,6S)-3,6-dimethyl-6-(4-methylpent-3-enyl)-3-azabicyclo[3.1.0]hexan-2-one

C13H21NO — CID 10608415

IUPAC(1R,5R,6S)-3,6-dimethyl-6-(4-methylpent-3-enyl)-3-azabicyclo[3.1.0]hexan-2-one
SMILESCC(C)=CCC[C@@]1(C)[C@@H]2CN(C)C(=O)[C@H]21
InChIInChI=1S/C13H21NO/c1-9(2)6-5-7-13(3)10-8-14(4)12(15)11(10)13/h6,10-11H,5,7-8H2,1-4H3/t10-,11+,13+/m1/s1
InChIKeyPXJVTVQORMYKOM-MDZLAQPJSA-N
MW207.32 g/mol
LogP2.46
Rot. Bonds3

About (1R,5R,6S)-3,6-dimethyl-6-(4-methylpent-3-enyl)-3-azabicyclo[3.1.0]hexan-2-one

(1R,5R,6S)-3,6-dimethyl-6-(4-methylpent-3-enyl)-3-azabicyclo[3.1.0]hexan-2-one (PubChem CID 10608415) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is (1R,5R,6S)-3,6-dimethyl-6-(4-methylpent-3-enyl)-3-azabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1R,5R,6S)-3,6-dimethyl-6-(4-methylpent-3-enyl)-3-azabicyclo[3.1.0]hexan-2-one
PubChem CID10608415
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name(1R,5R,6S)-3,6-dimethyl-6-(4-methylpent-3-enyl)-3-azabicyclo[3.1.0]hexan-2-one
SMILESCC(C)=CCC[C@@]1(C)[C@@H]2CN(C)C(=O)[C@H]21
InChIInChI=1S/C13H21NO/c1-9(2)6-5-7-13(3)10-8-14(4)12(15)11(10)13/h6,10-11H,5,7-8H2,1-4H3/t10-,11+,13+/m1/s1
InChIKeyPXJVTVQORMYKOM-MDZLAQPJSA-N
XLogP2.46
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5R,6S)-3,6-dimethyl-6-(4-methylpent-3-enyl)-3-azabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1R,5R,6S)-3,6-dimethyl-6-(4-methylpent-3-enyl)-3-azabicyclo[3.1.0]hexan-2-one (CID 10608415) is (1R,5R,6S)-3,6-dimethyl-6-(4-methylpent-3-enyl)-3-azabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1R,5R,6S)-3,6-dimethyl-6-(4-methylpent-3-enyl)-3-azabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1R,5R,6S)-3,6-dimethyl-6-(4-methylpent-3-enyl)-3-azabicyclo[3.1.0]hexan-2-one is CC(C)=CCC[C@@]1(C)[C@@H]2CN(C)C(=O)[C@H]21.
What is the InChIKey of (1R,5R,6S)-3,6-dimethyl-6-(4-methylpent-3-enyl)-3-azabicyclo[3.1.0]hexan-2-one?
The InChIKey is PXJVTVQORMYKOM-MDZLAQPJSA-N. The full InChI is InChI=1S/C13H21NO/c1-9(2)6-5-7-13(3)10-8-14(4)12(15)11(10)13/h6,10-11H,5,7-8H2,1-4H3/t10-,11+,13+/m1/s1.
What are the key properties of (1R,5R,6S)-3,6-dimethyl-6-(4-methylpent-3-enyl)-3-azabicyclo[3.1.0]hexan-2-one?
(1R,5R,6S)-3,6-dimethyl-6-(4-methylpent-3-enyl)-3-azabicyclo[3.1.0]hexan-2-one has a molecular weight of 207.32 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6S)-3,6-dimethyl-6-(4-methylpent-3-enyl)-3-azabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 10608415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).