(3R,4S)-3-[(S)-hydroxy(phenyl)methyl]-1-methyl-4-(3-methylimidazol-4-yl)pyrrolidin-2-one

C16H19N3O2 — CID 11266116

IUPAC(3R,4S)-3-[(S)-hydroxy(phenyl)methyl]-1-methyl-4-(3-methylimidazol-4-yl)pyrrolidin-2-one
SMILESCN1C[C@@H](c2cncn2C)[C@H]([C@H](O)c2ccccc2)C1=O
InChIInChI=1S/C16H19N3O2/c1-18-9-12(13-8-17-10-19(13)2)14(16(18)21)15(20)11-6-4-3-5-7-11/h3-8,10,12,14-15,20H,9H2,1-2H3/t12-,14+,15+/m0/s1
InChIKeyJMYHTFRUOLQZJQ-NWANDNLSSA-N
MW285.35 g/mol
LogP1.33
Rot. Bonds3

About (3R,4S)-3-[(S)-hydroxy(phenyl)methyl]-1-methyl-4-(3-methylimidazol-4-yl)pyrrolidin-2-one

(3R,4S)-3-[(S)-hydroxy(phenyl)methyl]-1-methyl-4-(3-methylimidazol-4-yl)pyrrolidin-2-one (PubChem CID 11266116) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is (3R,4S)-3-[(S)-hydroxy(phenyl)methyl]-1-methyl-4-(3-methylimidazol-4-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3R,4S)-3-[(S)-hydroxy(phenyl)methyl]-1-methyl-4-(3-methylimidazol-4-yl)pyrrolidin-2-one
PubChem CID11266116
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name(3R,4S)-3-[(S)-hydroxy(phenyl)methyl]-1-methyl-4-(3-methylimidazol-4-yl)pyrrolidin-2-one
SMILESCN1C[C@@H](c2cncn2C)[C@H]([C@H](O)c2ccccc2)C1=O
InChIInChI=1S/C16H19N3O2/c1-18-9-12(13-8-17-10-19(13)2)14(16(18)21)15(20)11-6-4-3-5-7-11/h3-8,10,12,14-15,20H,9H2,1-2H3/t12-,14+,15+/m0/s1
InChIKeyJMYHTFRUOLQZJQ-NWANDNLSSA-N
XLogP1.33
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[(S)-hydroxy(phenyl)methyl]-1-methyl-4-(3-methylimidazol-4-yl)pyrrolidin-2-one?
The IUPAC name of (3R,4S)-3-[(S)-hydroxy(phenyl)methyl]-1-methyl-4-(3-methylimidazol-4-yl)pyrrolidin-2-one (CID 11266116) is (3R,4S)-3-[(S)-hydroxy(phenyl)methyl]-1-methyl-4-(3-methylimidazol-4-yl)pyrrolidin-2-one.
What is the SMILES notation for (3R,4S)-3-[(S)-hydroxy(phenyl)methyl]-1-methyl-4-(3-methylimidazol-4-yl)pyrrolidin-2-one?
The canonical SMILES for (3R,4S)-3-[(S)-hydroxy(phenyl)methyl]-1-methyl-4-(3-methylimidazol-4-yl)pyrrolidin-2-one is CN1C[C@@H](c2cncn2C)[C@H]([C@H](O)c2ccccc2)C1=O.
What is the InChIKey of (3R,4S)-3-[(S)-hydroxy(phenyl)methyl]-1-methyl-4-(3-methylimidazol-4-yl)pyrrolidin-2-one?
The InChIKey is JMYHTFRUOLQZJQ-NWANDNLSSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-18-9-12(13-8-17-10-19(13)2)14(16(18)21)15(20)11-6-4-3-5-7-11/h3-8,10,12,14-15,20H,9H2,1-2H3/t12-,14+,15+/m0/s1.
What are the key properties of (3R,4S)-3-[(S)-hydroxy(phenyl)methyl]-1-methyl-4-(3-methylimidazol-4-yl)pyrrolidin-2-one?
(3R,4S)-3-[(S)-hydroxy(phenyl)methyl]-1-methyl-4-(3-methylimidazol-4-yl)pyrrolidin-2-one has a molecular weight of 285.35 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[(S)-hydroxy(phenyl)methyl]-1-methyl-4-(3-methylimidazol-4-yl)pyrrolidin-2-one is sourced from PubChem (CID 11266116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).