(1R,7S,8S)-2-ethyl-4-azatricyclo[5.2.2.04,8]undec-2-en-11-one

C12H17NO — CID 132565697

IUPAC(1R,7S,8S)-2-ethyl-4-azatricyclo[5.2.2.04,8]undec-2-en-11-one
SMILESCCC1=CN2CC[C@@H]3C(=O)C[C@H]1C[C@@H]32
InChIInChI=1S/C12H17NO/c1-2-8-7-13-4-3-10-11(13)5-9(8)6-12(10)14/h7,9-11H,2-6H2,1H3/t9-,10+,11+/m1/s1
InChIKeyBGLHFHUKPQUFSS-VWYCJHECSA-N
MW191.27 g/mol
LogP1.96
Rot. Bonds1

About (1R,7S,8S)-2-ethyl-4-azatricyclo[5.2.2.04,8]undec-2-en-11-one

(1R,7S,8S)-2-ethyl-4-azatricyclo[5.2.2.04,8]undec-2-en-11-one (PubChem CID 132565697) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is (1R,7S,8S)-2-ethyl-4-azatricyclo[5.2.2.04,8]undec-2-en-11-one.

Molecular Properties

Compound Name(1R,7S,8S)-2-ethyl-4-azatricyclo[5.2.2.04,8]undec-2-en-11-one
PubChem CID132565697
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name(1R,7S,8S)-2-ethyl-4-azatricyclo[5.2.2.04,8]undec-2-en-11-one
SMILESCCC1=CN2CC[C@@H]3C(=O)C[C@H]1C[C@@H]32
InChIInChI=1S/C12H17NO/c1-2-8-7-13-4-3-10-11(13)5-9(8)6-12(10)14/h7,9-11H,2-6H2,1H3/t9-,10+,11+/m1/s1
InChIKeyBGLHFHUKPQUFSS-VWYCJHECSA-N
XLogP1.96
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,7S,8S)-2-ethyl-4-azatricyclo[5.2.2.04,8]undec-2-en-11-one?
The IUPAC name of (1R,7S,8S)-2-ethyl-4-azatricyclo[5.2.2.04,8]undec-2-en-11-one (CID 132565697) is (1R,7S,8S)-2-ethyl-4-azatricyclo[5.2.2.04,8]undec-2-en-11-one.
What is the SMILES notation for (1R,7S,8S)-2-ethyl-4-azatricyclo[5.2.2.04,8]undec-2-en-11-one?
The canonical SMILES for (1R,7S,8S)-2-ethyl-4-azatricyclo[5.2.2.04,8]undec-2-en-11-one is CCC1=CN2CC[C@@H]3C(=O)C[C@H]1C[C@@H]32.
What is the InChIKey of (1R,7S,8S)-2-ethyl-4-azatricyclo[5.2.2.04,8]undec-2-en-11-one?
The InChIKey is BGLHFHUKPQUFSS-VWYCJHECSA-N. The full InChI is InChI=1S/C12H17NO/c1-2-8-7-13-4-3-10-11(13)5-9(8)6-12(10)14/h7,9-11H,2-6H2,1H3/t9-,10+,11+/m1/s1.
What are the key properties of (1R,7S,8S)-2-ethyl-4-azatricyclo[5.2.2.04,8]undec-2-en-11-one?
(1R,7S,8S)-2-ethyl-4-azatricyclo[5.2.2.04,8]undec-2-en-11-one has a molecular weight of 191.27 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S,8S)-2-ethyl-4-azatricyclo[5.2.2.04,8]undec-2-en-11-one is sourced from PubChem (CID 132565697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).