(5S)-5-ethenyl-3,4-dimethoxy-1-methylpyrrolidin-2-one

C9H15NO3 — CID 54197200

IUPAC(5S)-5-ethenyl-3,4-dimethoxy-1-methylpyrrolidin-2-one
SMILESC=C[C@H]1C(OC)C(OC)C(=O)N1C
InChIInChI=1S/C9H15NO3/c1-5-6-7(12-3)8(13-4)9(11)10(6)2/h5-8H,1H2,2-4H3/t6-,7?,8?/m0/s1
InChIKeyPMRBQMBJSGKGEB-KKMMWDRVSA-N
MW185.22 g/mol
LogP0.04
Rot. Bonds3

About (5S)-5-ethenyl-3,4-dimethoxy-1-methylpyrrolidin-2-one

(5S)-5-ethenyl-3,4-dimethoxy-1-methylpyrrolidin-2-one (PubChem CID 54197200) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is (5S)-5-ethenyl-3,4-dimethoxy-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-ethenyl-3,4-dimethoxy-1-methylpyrrolidin-2-one
PubChem CID54197200
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name(5S)-5-ethenyl-3,4-dimethoxy-1-methylpyrrolidin-2-one
SMILESC=C[C@H]1C(OC)C(OC)C(=O)N1C
InChIInChI=1S/C9H15NO3/c1-5-6-7(12-3)8(13-4)9(11)10(6)2/h5-8H,1H2,2-4H3/t6-,7?,8?/m0/s1
InChIKeyPMRBQMBJSGKGEB-KKMMWDRVSA-N
XLogP0.04
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-ethenyl-3,4-dimethoxy-1-methylpyrrolidin-2-one?
The IUPAC name of (5S)-5-ethenyl-3,4-dimethoxy-1-methylpyrrolidin-2-one (CID 54197200) is (5S)-5-ethenyl-3,4-dimethoxy-1-methylpyrrolidin-2-one.
What is the SMILES notation for (5S)-5-ethenyl-3,4-dimethoxy-1-methylpyrrolidin-2-one?
The canonical SMILES for (5S)-5-ethenyl-3,4-dimethoxy-1-methylpyrrolidin-2-one is C=C[C@H]1C(OC)C(OC)C(=O)N1C.
What is the InChIKey of (5S)-5-ethenyl-3,4-dimethoxy-1-methylpyrrolidin-2-one?
The InChIKey is PMRBQMBJSGKGEB-KKMMWDRVSA-N. The full InChI is InChI=1S/C9H15NO3/c1-5-6-7(12-3)8(13-4)9(11)10(6)2/h5-8H,1H2,2-4H3/t6-,7?,8?/m0/s1.
What are the key properties of (5S)-5-ethenyl-3,4-dimethoxy-1-methylpyrrolidin-2-one?
(5S)-5-ethenyl-3,4-dimethoxy-1-methylpyrrolidin-2-one has a molecular weight of 185.22 g/mol, XLogP of 0.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-ethenyl-3,4-dimethoxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 54197200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).