(1S,5R)-6-propan-2-yl-6-azabicyclo[3.2.1]oct-3-ene-7,8-dione

C10H13NO2 — CID 11052225

IUPAC(1S,5R)-6-propan-2-yl-6-azabicyclo[3.2.1]oct-3-ene-7,8-dione
SMILESCC(C)N1C(=O)[C@H]2CC=C[C@@H]1C2=O
InChIInChI=1S/C10H13NO2/c1-6(2)11-8-5-3-4-7(9(8)12)10(11)13/h3,5-8H,4H2,1-2H3/t7-,8+/m0/s1
InChIKeyLGOILQAECHJWOE-JGVFFNPUSA-N
MW179.22 g/mol
LogP0.75
Rot. Bonds1

About (1S,5R)-6-propan-2-yl-6-azabicyclo[3.2.1]oct-3-ene-7,8-dione

(1S,5R)-6-propan-2-yl-6-azabicyclo[3.2.1]oct-3-ene-7,8-dione (PubChem CID 11052225) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is (1S,5R)-6-propan-2-yl-6-azabicyclo[3.2.1]oct-3-ene-7,8-dione.

Molecular Properties

Compound Name(1S,5R)-6-propan-2-yl-6-azabicyclo[3.2.1]oct-3-ene-7,8-dione
PubChem CID11052225
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name(1S,5R)-6-propan-2-yl-6-azabicyclo[3.2.1]oct-3-ene-7,8-dione
SMILESCC(C)N1C(=O)[C@H]2CC=C[C@@H]1C2=O
InChIInChI=1S/C10H13NO2/c1-6(2)11-8-5-3-4-7(9(8)12)10(11)13/h3,5-8H,4H2,1-2H3/t7-,8+/m0/s1
InChIKeyLGOILQAECHJWOE-JGVFFNPUSA-N
XLogP0.75
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,5R)-6-propan-2-yl-6-azabicyclo[3.2.1]oct-3-ene-7,8-dione with MolForge

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Related Compounds

7-Fluoro-1-pentyl-3a,7a-dihydroindole-2,3-dione
CID 69113815
8-Acetyl-2,4-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-one
CID 21487033
(3R,5S)-2,6-dimethyl-3-propan-2-yl-2,6-diazaspiro[4.5]dec-8-ene-1,4-dione
CID 59288079
3-(2,4-Dimethylcyclohexa-2,4-dien-1-yl)-1,3-bis(prop-2-enyl)pyrrolidine-2,4-dione
CID 67745070
1-Pentyl-3a,7a-dihydroindole-2,3-dione
CID 69187227
1-(5-Acetylcyclohex-2-en-1-yl)pyrrolidin-2-one
CID 87895287
(1S,5S)-6-methyl-6-azabicyclo[3.2.1]oct-3-en-7-one
CID 90367063
(5S)-3-acetyl-5-(cyclohexa-1,5-dien-1-ylmethyl)-1-ethylpyrrolidine-2,4-dione
CID 91569698
1-Cyclohexa-2,4-dien-1-yl-4-(2-methylpropanoyl)pyrrolidin-2-one
CID 132198290
1-Propan-2-yl-3a,4-dihydroindole-2,3-dione
CID 141194899
1-[(2S,3R)-1-acetyl-3-ethenylpyrrolidin-2-yl]ethanone
CID 143064141
1-[(1S,2S,5R)-3-acetyl-3-azabicyclo[3.2.0]hept-6-en-2-yl]ethanone
CID 143100399

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-propan-2-yl-6-azabicyclo[3.2.1]oct-3-ene-7,8-dione?
The IUPAC name of (1S,5R)-6-propan-2-yl-6-azabicyclo[3.2.1]oct-3-ene-7,8-dione (CID 11052225) is (1S,5R)-6-propan-2-yl-6-azabicyclo[3.2.1]oct-3-ene-7,8-dione.
What is the SMILES notation for (1S,5R)-6-propan-2-yl-6-azabicyclo[3.2.1]oct-3-ene-7,8-dione?
The canonical SMILES for (1S,5R)-6-propan-2-yl-6-azabicyclo[3.2.1]oct-3-ene-7,8-dione is CC(C)N1C(=O)[C@H]2CC=C[C@@H]1C2=O.
What is the InChIKey of (1S,5R)-6-propan-2-yl-6-azabicyclo[3.2.1]oct-3-ene-7,8-dione?
The InChIKey is LGOILQAECHJWOE-JGVFFNPUSA-N. The full InChI is InChI=1S/C10H13NO2/c1-6(2)11-8-5-3-4-7(9(8)12)10(11)13/h3,5-8H,4H2,1-2H3/t7-,8+/m0/s1.
What are the key properties of (1S,5R)-6-propan-2-yl-6-azabicyclo[3.2.1]oct-3-ene-7,8-dione?
(1S,5R)-6-propan-2-yl-6-azabicyclo[3.2.1]oct-3-ene-7,8-dione has a molecular weight of 179.22 g/mol, XLogP of 0.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-propan-2-yl-6-azabicyclo[3.2.1]oct-3-ene-7,8-dione is sourced from PubChem (CID 11052225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).