(1S,4R,13S)-9-hydroxy-13-methyl-3-azatricyclo[6.4.1.04,13]tridec-8-ene-2,7-dione

C13H17NO3 — CID 137288428

IUPAC(1S,4R,13S)-9-hydroxy-13-methyl-3-azatricyclo[6.4.1.04,13]tridec-8-ene-2,7-dione
SMILESC[C@@]12C3=C(O)CCC[C@@H]1C(=O)N[C@@H]2CCC3=O
InChIInChI=1S/C13H17NO3/c1-13-7-3-2-4-8(15)11(13)9(16)5-6-10(13)14-12(7)17/h7,10,15H,2-6H2,1H3,(H,14,17)/t7-,10-,13-/m1/s1
InChIKeyVALLHXNDWAIBNX-XBURVNOZSA-N
MW235.28 g/mol
LogP1.47
Rot. Bonds

About (1S,4R,13S)-9-hydroxy-13-methyl-3-azatricyclo[6.4.1.04,13]tridec-8-ene-2,7-dione

(1S,4R,13S)-9-hydroxy-13-methyl-3-azatricyclo[6.4.1.04,13]tridec-8-ene-2,7-dione (PubChem CID 137288428) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (1S,4R,13S)-9-hydroxy-13-methyl-3-azatricyclo[6.4.1.04,13]tridec-8-ene-2,7-dione.

Molecular Properties

Compound Name(1S,4R,13S)-9-hydroxy-13-methyl-3-azatricyclo[6.4.1.04,13]tridec-8-ene-2,7-dione
PubChem CID137288428
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(1S,4R,13S)-9-hydroxy-13-methyl-3-azatricyclo[6.4.1.04,13]tridec-8-ene-2,7-dione
SMILESC[C@@]12C3=C(O)CCC[C@@H]1C(=O)N[C@@H]2CCC3=O
InChIInChI=1S/C13H17NO3/c1-13-7-3-2-4-8(15)11(13)9(16)5-6-10(13)14-12(7)17/h7,10,15H,2-6H2,1H3,(H,14,17)/t7-,10-,13-/m1/s1
InChIKeyVALLHXNDWAIBNX-XBURVNOZSA-N
XLogP1.47
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 154828555
5-methyl-6-azabicyclo[3.2.1]octan-7-one
CID 119053641
2-(3,3-dimethyloxiran-2-yl)-3-hydroxycyclopent-2-en-1-one
CID 130031897
(1R,5S)-5-methyl-6-azabicyclo[3.2.1]octan-7-one
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Frequently Asked Questions

What is the IUPAC name of (1S,4R,13S)-9-hydroxy-13-methyl-3-azatricyclo[6.4.1.04,13]tridec-8-ene-2,7-dione?
The IUPAC name of (1S,4R,13S)-9-hydroxy-13-methyl-3-azatricyclo[6.4.1.04,13]tridec-8-ene-2,7-dione (CID 137288428) is (1S,4R,13S)-9-hydroxy-13-methyl-3-azatricyclo[6.4.1.04,13]tridec-8-ene-2,7-dione.
What is the SMILES notation for (1S,4R,13S)-9-hydroxy-13-methyl-3-azatricyclo[6.4.1.04,13]tridec-8-ene-2,7-dione?
The canonical SMILES for (1S,4R,13S)-9-hydroxy-13-methyl-3-azatricyclo[6.4.1.04,13]tridec-8-ene-2,7-dione is C[C@@]12C3=C(O)CCC[C@@H]1C(=O)N[C@@H]2CCC3=O.
What is the InChIKey of (1S,4R,13S)-9-hydroxy-13-methyl-3-azatricyclo[6.4.1.04,13]tridec-8-ene-2,7-dione?
The InChIKey is VALLHXNDWAIBNX-XBURVNOZSA-N. The full InChI is InChI=1S/C13H17NO3/c1-13-7-3-2-4-8(15)11(13)9(16)5-6-10(13)14-12(7)17/h7,10,15H,2-6H2,1H3,(H,14,17)/t7-,10-,13-/m1/s1.
What are the key properties of (1S,4R,13S)-9-hydroxy-13-methyl-3-azatricyclo[6.4.1.04,13]tridec-8-ene-2,7-dione?
(1S,4R,13S)-9-hydroxy-13-methyl-3-azatricyclo[6.4.1.04,13]tridec-8-ene-2,7-dione has a molecular weight of 235.28 g/mol, XLogP of 1.47, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,13S)-9-hydroxy-13-methyl-3-azatricyclo[6.4.1.04,13]tridec-8-ene-2,7-dione is sourced from PubChem (CID 137288428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).