(1S,2S,4R,5R)-1,2,4,5,6,7-hexamethyl-8-azabicyclo[3.2.1]oct-6-en-3-one

C13H21NO — CID 138965519

IUPAC(1S,2S,4R,5R)-1,2,4,5,6,7-hexamethyl-8-azabicyclo[3.2.1]oct-6-en-3-one
SMILESCC1=C(C)[C@@]2(C)N[C@]1(C)[C@@H](C)C(=O)[C@H]2C
InChIInChI=1S/C13H21NO/c1-7-8(2)13(6)10(4)11(15)9(3)12(7,5)14-13/h9-10,14H,1-6H3/t9-,10+,12-,13+
InChIKeyZRROMANGIDJITM-NIFPGPBJSA-N
MW207.32 g/mol
LogP2.30
Rot. Bonds

About (1S,2S,4R,5R)-1,2,4,5,6,7-hexamethyl-8-azabicyclo[3.2.1]oct-6-en-3-one

(1S,2S,4R,5R)-1,2,4,5,6,7-hexamethyl-8-azabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 138965519) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is (1S,2S,4R,5R)-1,2,4,5,6,7-hexamethyl-8-azabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1S,2S,4R,5R)-1,2,4,5,6,7-hexamethyl-8-azabicyclo[3.2.1]oct-6-en-3-one
PubChem CID138965519
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name(1S,2S,4R,5R)-1,2,4,5,6,7-hexamethyl-8-azabicyclo[3.2.1]oct-6-en-3-one
SMILESCC1=C(C)[C@@]2(C)N[C@]1(C)[C@@H](C)C(=O)[C@H]2C
InChIInChI=1S/C13H21NO/c1-7-8(2)13(6)10(4)11(15)9(3)12(7,5)14-13/h9-10,14H,1-6H3/t9-,10+,12-,13+
InChIKeyZRROMANGIDJITM-NIFPGPBJSA-N
XLogP2.30
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,4R,5S)-1,2,4,5-tetramethyl-8-azabicyclo[3.2.1]oct-6-en-3-one
CID 138965518

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,5R)-1,2,4,5,6,7-hexamethyl-8-azabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1S,2S,4R,5R)-1,2,4,5,6,7-hexamethyl-8-azabicyclo[3.2.1]oct-6-en-3-one (CID 138965519) is (1S,2S,4R,5R)-1,2,4,5,6,7-hexamethyl-8-azabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1S,2S,4R,5R)-1,2,4,5,6,7-hexamethyl-8-azabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1S,2S,4R,5R)-1,2,4,5,6,7-hexamethyl-8-azabicyclo[3.2.1]oct-6-en-3-one is CC1=C(C)[C@@]2(C)N[C@]1(C)[C@@H](C)C(=O)[C@H]2C.
What is the InChIKey of (1S,2S,4R,5R)-1,2,4,5,6,7-hexamethyl-8-azabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is ZRROMANGIDJITM-NIFPGPBJSA-N. The full InChI is InChI=1S/C13H21NO/c1-7-8(2)13(6)10(4)11(15)9(3)12(7,5)14-13/h9-10,14H,1-6H3/t9-,10+,12-,13+.
What are the key properties of (1S,2S,4R,5R)-1,2,4,5,6,7-hexamethyl-8-azabicyclo[3.2.1]oct-6-en-3-one?
(1S,2S,4R,5R)-1,2,4,5,6,7-hexamethyl-8-azabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 207.32 g/mol, XLogP of 2.30, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,5R)-1,2,4,5,6,7-hexamethyl-8-azabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 138965519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).