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

C12H19NO — CID 138965399

IUPAC(1R,2S,4R,5S)-1,2,4,5,8-pentamethyl-8-azabicyclo[3.2.1]oct-6-en-3-one
SMILESC[C@@H]1C(=O)[C@H](C)[C@]2(C)C=C[C@@]1(C)N2C
InChIInChI=1S/C12H19NO/c1-8-10(14)9(2)12(4)7-6-11(8,3)13(12)5/h6-9H,1-5H3/t8-,9+,11-,12+
InChIKeyCFFSANWCZLUVAE-SKWLPYGWSA-N
MW193.29 g/mol
LogP1.86
Rot. Bonds

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

(1R,2S,4R,5S)-1,2,4,5,8-pentamethyl-8-azabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 138965399) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is (1R,2S,4R,5S)-1,2,4,5,8-pentamethyl-8-azabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1R,2S,4R,5S)-1,2,4,5,8-pentamethyl-8-azabicyclo[3.2.1]oct-6-en-3-one
PubChem CID138965399
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name(1R,2S,4R,5S)-1,2,4,5,8-pentamethyl-8-azabicyclo[3.2.1]oct-6-en-3-one
SMILESC[C@@H]1C(=O)[C@H](C)[C@]2(C)C=C[C@@]1(C)N2C
InChIInChI=1S/C12H19NO/c1-8-10(14)9(2)12(4)7-6-11(8,3)13(12)5/h6-9H,1-5H3/t8-,9+,11-,12+
InChIKeyCFFSANWCZLUVAE-SKWLPYGWSA-N
XLogP1.86
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 51.86
H-Bond Donors ≤ 50
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
(1R,2S,4R,5S)-2,8-dimethyl-4-propyl-8-azabicyclo[3.2.1]oct-6-en-3-one
CID 138967016
(1R,4R,5S)-2,2,4,8-tetramethyl-8-azabicyclo[3.2.1]oct-6-en-3-one
CID 138967017
2,2,4,4,8-Pentamethyl-8-azabicyclo[3.2.1]oct-6-en-3-one
CID 170131125
2,2,6,6-Tetramethyl-1,3-bis(prop-2-enyl)piperidin-4-one
CID 175130807
(5R,8aR)-5-propan-2-yl-5,6,8,8a-tetrahydro-3H-indolizin-7-one
CID 11367347
1-Cyclopent-3-en-1-yl-2,3-dimethylpiperidin-4-one
CID 116112997
2,4,8-Trimethyl-8-azabicyclo[3.2.1]oct-6-en-3-one
CID 130027015
1-(Cyclohept-4-en-1-ylmethyl)-3-methylpiperidin-4-one
CID 146138625
1-(Cyclohept-2-en-1-ylmethyl)-3-methylpiperidin-4-one
CID 154845883

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,5S)-1,2,4,5,8-pentamethyl-8-azabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1R,2S,4R,5S)-1,2,4,5,8-pentamethyl-8-azabicyclo[3.2.1]oct-6-en-3-one (CID 138965399) is (1R,2S,4R,5S)-1,2,4,5,8-pentamethyl-8-azabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1R,2S,4R,5S)-1,2,4,5,8-pentamethyl-8-azabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1R,2S,4R,5S)-1,2,4,5,8-pentamethyl-8-azabicyclo[3.2.1]oct-6-en-3-one is C[C@@H]1C(=O)[C@H](C)[C@]2(C)C=C[C@@]1(C)N2C.
What is the InChIKey of (1R,2S,4R,5S)-1,2,4,5,8-pentamethyl-8-azabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is CFFSANWCZLUVAE-SKWLPYGWSA-N. The full InChI is InChI=1S/C12H19NO/c1-8-10(14)9(2)12(4)7-6-11(8,3)13(12)5/h6-9H,1-5H3/t8-,9+,11-,12+.
What are the key properties of (1R,2S,4R,5S)-1,2,4,5,8-pentamethyl-8-azabicyclo[3.2.1]oct-6-en-3-one?
(1R,2S,4R,5S)-1,2,4,5,8-pentamethyl-8-azabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 193.29 g/mol, XLogP of 1.86, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,5S)-1,2,4,5,8-pentamethyl-8-azabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 138965399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).