(1S,2S,5R,8S)-1,2,5,6,7,8-hexamethyl-4-azatricyclo[3.3.0.02,8]oct-6-en-3-one

C13H19NO — CID 124910879

IUPAC(1S,2S,5R,8S)-1,2,5,6,7,8-hexamethyl-4-azatricyclo[3.3.0.02,8]oct-6-en-3-one
SMILESCC1=C(C)[C@@]2(C)NC(=O)[C@@]3(C)[C@]1(C)[C@@]32C
InChIInChI=1S/C13H19NO/c1-7-8(2)12(5)13(6)10(7,3)11(13,4)9(15)14-12/h1-6H3,(H,14,15)/t10-,11+,12-,13+/m1/s1
InChIKeyDAMHKCOHRUYAPL-XQHKEYJVSA-N
MW205.30 g/mol
LogP2.26
Rot. Bonds

About (1S,2S,5R,8S)-1,2,5,6,7,8-hexamethyl-4-azatricyclo[3.3.0.02,8]oct-6-en-3-one

(1S,2S,5R,8S)-1,2,5,6,7,8-hexamethyl-4-azatricyclo[3.3.0.02,8]oct-6-en-3-one (PubChem CID 124910879) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is (1S,2S,5R,8S)-1,2,5,6,7,8-hexamethyl-4-azatricyclo[3.3.0.02,8]oct-6-en-3-one.

Molecular Properties

Compound Name(1S,2S,5R,8S)-1,2,5,6,7,8-hexamethyl-4-azatricyclo[3.3.0.02,8]oct-6-en-3-one
PubChem CID124910879
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name(1S,2S,5R,8S)-1,2,5,6,7,8-hexamethyl-4-azatricyclo[3.3.0.02,8]oct-6-en-3-one
SMILESCC1=C(C)[C@@]2(C)NC(=O)[C@@]3(C)[C@]1(C)[C@@]32C
InChIInChI=1S/C13H19NO/c1-7-8(2)12(5)13(6)10(7,3)11(13,4)9(15)14-12/h1-6H3,(H,14,15)/t10-,11+,12-,13+/m1/s1
InChIKeyDAMHKCOHRUYAPL-XQHKEYJVSA-N
XLogP2.26
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,2S,5R,8S)-1,2,5,6,7,8-hexamethyl-4-azatricyclo[3.3.0.02,8]oct-6-en-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,8S)-1,2,5,6,7,8-hexamethyl-4-azatricyclo[3.3.0.02,8]oct-6-en-3-one?
The IUPAC name of (1S,2S,5R,8S)-1,2,5,6,7,8-hexamethyl-4-azatricyclo[3.3.0.02,8]oct-6-en-3-one (CID 124910879) is (1S,2S,5R,8S)-1,2,5,6,7,8-hexamethyl-4-azatricyclo[3.3.0.02,8]oct-6-en-3-one.
What is the SMILES notation for (1S,2S,5R,8S)-1,2,5,6,7,8-hexamethyl-4-azatricyclo[3.3.0.02,8]oct-6-en-3-one?
The canonical SMILES for (1S,2S,5R,8S)-1,2,5,6,7,8-hexamethyl-4-azatricyclo[3.3.0.02,8]oct-6-en-3-one is CC1=C(C)[C@@]2(C)NC(=O)[C@@]3(C)[C@]1(C)[C@@]32C.
What is the InChIKey of (1S,2S,5R,8S)-1,2,5,6,7,8-hexamethyl-4-azatricyclo[3.3.0.02,8]oct-6-en-3-one?
The InChIKey is DAMHKCOHRUYAPL-XQHKEYJVSA-N. The full InChI is InChI=1S/C13H19NO/c1-7-8(2)12(5)13(6)10(7,3)11(13,4)9(15)14-12/h1-6H3,(H,14,15)/t10-,11+,12-,13+/m1/s1.
What are the key properties of (1S,2S,5R,8S)-1,2,5,6,7,8-hexamethyl-4-azatricyclo[3.3.0.02,8]oct-6-en-3-one?
(1S,2S,5R,8S)-1,2,5,6,7,8-hexamethyl-4-azatricyclo[3.3.0.02,8]oct-6-en-3-one has a molecular weight of 205.30 g/mol, XLogP of 2.26, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,8S)-1,2,5,6,7,8-hexamethyl-4-azatricyclo[3.3.0.02,8]oct-6-en-3-one is sourced from PubChem (CID 124910879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).