(3S,5S)-5-(3,5-dimethoxyphenyl)-3-hydroxy-1-methylpyrrolidin-2-one

C13H17NO4 — CID 126469359

IUPAC(3S,5S)-5-(3,5-dimethoxyphenyl)-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCOc1cc(OC)cc([C@@H]2C[C@H](O)C(=O)N2C)c1
InChIInChI=1S/C13H17NO4/c1-14-11(7-12(15)13(14)16)8-4-9(17-2)6-10(5-8)18-3/h4-6,11-12,15H,7H2,1-3H3/t11-,12-/m0/s1
InChIKeyHMTCIYFEQSQSJV-RYUDHWBXSA-N
MW251.28 g/mol
LogP0.97
Rot. Bonds3

About (3S,5S)-5-(3,5-dimethoxyphenyl)-3-hydroxy-1-methylpyrrolidin-2-one

(3S,5S)-5-(3,5-dimethoxyphenyl)-3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 126469359) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is (3S,5S)-5-(3,5-dimethoxyphenyl)-3-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S,5S)-5-(3,5-dimethoxyphenyl)-3-hydroxy-1-methylpyrrolidin-2-one
PubChem CID126469359
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name(3S,5S)-5-(3,5-dimethoxyphenyl)-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCOc1cc(OC)cc([C@@H]2C[C@H](O)C(=O)N2C)c1
InChIInChI=1S/C13H17NO4/c1-14-11(7-12(15)13(14)16)8-4-9(17-2)6-10(5-8)18-3/h4-6,11-12,15H,7H2,1-3H3/t11-,12-/m0/s1
InChIKeyHMTCIYFEQSQSJV-RYUDHWBXSA-N
XLogP0.97
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-(3,5-dimethoxyphenyl)-3-hydroxy-1-methylpyrrolidin-2-one?
The IUPAC name of (3S,5S)-5-(3,5-dimethoxyphenyl)-3-hydroxy-1-methylpyrrolidin-2-one (CID 126469359) is (3S,5S)-5-(3,5-dimethoxyphenyl)-3-hydroxy-1-methylpyrrolidin-2-one.
What is the SMILES notation for (3S,5S)-5-(3,5-dimethoxyphenyl)-3-hydroxy-1-methylpyrrolidin-2-one?
The canonical SMILES for (3S,5S)-5-(3,5-dimethoxyphenyl)-3-hydroxy-1-methylpyrrolidin-2-one is COc1cc(OC)cc([C@@H]2C[C@H](O)C(=O)N2C)c1.
What is the InChIKey of (3S,5S)-5-(3,5-dimethoxyphenyl)-3-hydroxy-1-methylpyrrolidin-2-one?
The InChIKey is HMTCIYFEQSQSJV-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H17NO4/c1-14-11(7-12(15)13(14)16)8-4-9(17-2)6-10(5-8)18-3/h4-6,11-12,15H,7H2,1-3H3/t11-,12-/m0/s1.
What are the key properties of (3S,5S)-5-(3,5-dimethoxyphenyl)-3-hydroxy-1-methylpyrrolidin-2-one?
(3S,5S)-5-(3,5-dimethoxyphenyl)-3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 251.28 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-(3,5-dimethoxyphenyl)-3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 126469359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).