(3S,4R,5S)-3-hydroxy-5-[(S)-methoxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one

C19H21NO3 — CID 127040411

IUPAC(3S,4R,5S)-3-hydroxy-5-[(S)-methoxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one
SMILESCO[C@@H](c1ccccc1)[C@@H]1[C@@H](c2ccccc2)[C@H](O)C(=O)N1C
InChIInChI=1S/C19H21NO3/c1-20-16(18(23-2)14-11-7-4-8-12-14)15(17(21)19(20)22)13-9-5-3-6-10-13/h3-12,15-18,21H,1-2H3/t15-,16+,17+,18+/m1/s1
InChIKeyMNNOPIIJDXUZST-OWSLCNJRSA-N
MW311.38 g/mol
LogP2.36
Rot. Bonds4

About (3S,4R,5S)-3-hydroxy-5-[(S)-methoxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one

(3S,4R,5S)-3-hydroxy-5-[(S)-methoxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one (PubChem CID 127040411) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is (3S,4R,5S)-3-hydroxy-5-[(S)-methoxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4R,5S)-3-hydroxy-5-[(S)-methoxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one
PubChem CID127040411
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name(3S,4R,5S)-3-hydroxy-5-[(S)-methoxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one
SMILESCO[C@@H](c1ccccc1)[C@@H]1[C@@H](c2ccccc2)[C@H](O)C(=O)N1C
InChIInChI=1S/C19H21NO3/c1-20-16(18(23-2)14-11-7-4-8-12-14)15(17(21)19(20)22)13-9-5-3-6-10-13/h3-12,15-18,21H,1-2H3/t15-,16+,17+,18+/m1/s1
InChIKeyMNNOPIIJDXUZST-OWSLCNJRSA-N
XLogP2.36
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-3-hydroxy-5-[(S)-methoxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one?
The IUPAC name of (3S,4R,5S)-3-hydroxy-5-[(S)-methoxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one (CID 127040411) is (3S,4R,5S)-3-hydroxy-5-[(S)-methoxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one.
What is the SMILES notation for (3S,4R,5S)-3-hydroxy-5-[(S)-methoxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one?
The canonical SMILES for (3S,4R,5S)-3-hydroxy-5-[(S)-methoxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one is CO[C@@H](c1ccccc1)[C@@H]1[C@@H](c2ccccc2)[C@H](O)C(=O)N1C.
What is the InChIKey of (3S,4R,5S)-3-hydroxy-5-[(S)-methoxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one?
The InChIKey is MNNOPIIJDXUZST-OWSLCNJRSA-N. The full InChI is InChI=1S/C19H21NO3/c1-20-16(18(23-2)14-11-7-4-8-12-14)15(17(21)19(20)22)13-9-5-3-6-10-13/h3-12,15-18,21H,1-2H3/t15-,16+,17+,18+/m1/s1.
What are the key properties of (3S,4R,5S)-3-hydroxy-5-[(S)-methoxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one?
(3S,4R,5S)-3-hydroxy-5-[(S)-methoxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one has a molecular weight of 311.38 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-3-hydroxy-5-[(S)-methoxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one is sourced from PubChem (CID 127040411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).