(2S)-4-(methoxymethyl)-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C12H15NO3 — CID 174346914

IUPAC(2S)-4-(methoxymethyl)-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCOCN1C(=O)C2C3CC(C=C3C)[C@@H]2C1=O
InChIInChI=1S/C12H15NO3/c1-6-3-7-4-8(6)10-9(7)11(14)13(5-16-2)12(10)15/h3,7-10H,4-5H2,1-2H3/t7?,8?,9-,10?/m0/s1
InChIKeyHLGVPLUIADEPHM-HTEYAMCKSA-N
MW221.26 g/mol
LogP0.79
Rot. Bonds2

About (2S)-4-(methoxymethyl)-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(2S)-4-(methoxymethyl)-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 174346914) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is (2S)-4-(methoxymethyl)-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(2S)-4-(methoxymethyl)-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID174346914
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name(2S)-4-(methoxymethyl)-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCOCN1C(=O)C2C3CC(C=C3C)[C@@H]2C1=O
InChIInChI=1S/C12H15NO3/c1-6-3-7-4-8(6)10-9(7)11(14)13(5-16-2)12(10)15/h3,7-10H,4-5H2,1-2H3/t7?,8?,9-,10?/m0/s1
InChIKeyHLGVPLUIADEPHM-HTEYAMCKSA-N
XLogP0.79
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(methoxymethyl)-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (2S)-4-(methoxymethyl)-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 174346914) is (2S)-4-(methoxymethyl)-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (2S)-4-(methoxymethyl)-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (2S)-4-(methoxymethyl)-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is COCN1C(=O)C2C3CC(C=C3C)[C@@H]2C1=O.
What is the InChIKey of (2S)-4-(methoxymethyl)-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is HLGVPLUIADEPHM-HTEYAMCKSA-N. The full InChI is InChI=1S/C12H15NO3/c1-6-3-7-4-8(6)10-9(7)11(14)13(5-16-2)12(10)15/h3,7-10H,4-5H2,1-2H3/t7?,8?,9-,10?/m0/s1.
What are the key properties of (2S)-4-(methoxymethyl)-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(2S)-4-(methoxymethyl)-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 221.26 g/mol, XLogP of 0.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(methoxymethyl)-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 174346914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).