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

C19H21NO3 — CID 102576048

IUPAC(3R,4S,5R)-3-hydroxy-5-[(S)-hydroxy(phenyl)methyl]-1-methyl-4-(4-methylphenyl)pyrrolidin-2-one
SMILESCc1ccc([C@H]2[C@H]([C@@H](O)c3ccccc3)N(C)C(=O)[C@@H]2O)cc1
InChIInChI=1S/C19H21NO3/c1-12-8-10-13(11-9-12)15-16(20(2)19(23)18(15)22)17(21)14-6-4-3-5-7-14/h3-11,15-18,21-22H,1-2H3/t15-,16+,17-,18+/m0/s1
InChIKeyWFEGGPKUYFHKGI-XWTMOSNGSA-N
MW311.38 g/mol
LogP2.01
Rot. Bonds3

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

(3R,4S,5R)-3-hydroxy-5-[(S)-hydroxy(phenyl)methyl]-1-methyl-4-(4-methylphenyl)pyrrolidin-2-one (PubChem CID 102576048) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is (3R,4S,5R)-3-hydroxy-5-[(S)-hydroxy(phenyl)methyl]-1-methyl-4-(4-methylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3R,4S,5R)-3-hydroxy-5-[(S)-hydroxy(phenyl)methyl]-1-methyl-4-(4-methylphenyl)pyrrolidin-2-one
PubChem CID102576048
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name(3R,4S,5R)-3-hydroxy-5-[(S)-hydroxy(phenyl)methyl]-1-methyl-4-(4-methylphenyl)pyrrolidin-2-one
SMILESCc1ccc([C@H]2[C@H]([C@@H](O)c3ccccc3)N(C)C(=O)[C@@H]2O)cc1
InChIInChI=1S/C19H21NO3/c1-12-8-10-13(11-9-12)15-16(20(2)19(23)18(15)22)17(21)14-6-4-3-5-7-14/h3-11,15-18,21-22H,1-2H3/t15-,16+,17-,18+/m0/s1
InChIKeyWFEGGPKUYFHKGI-XWTMOSNGSA-N
XLogP2.01
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-3-hydroxy-5-[(S)-hydroxy(phenyl)methyl]-1-methyl-4-(4-methylphenyl)pyrrolidin-2-one?
The IUPAC name of (3R,4S,5R)-3-hydroxy-5-[(S)-hydroxy(phenyl)methyl]-1-methyl-4-(4-methylphenyl)pyrrolidin-2-one (CID 102576048) is (3R,4S,5R)-3-hydroxy-5-[(S)-hydroxy(phenyl)methyl]-1-methyl-4-(4-methylphenyl)pyrrolidin-2-one.
What is the SMILES notation for (3R,4S,5R)-3-hydroxy-5-[(S)-hydroxy(phenyl)methyl]-1-methyl-4-(4-methylphenyl)pyrrolidin-2-one?
The canonical SMILES for (3R,4S,5R)-3-hydroxy-5-[(S)-hydroxy(phenyl)methyl]-1-methyl-4-(4-methylphenyl)pyrrolidin-2-one is Cc1ccc([C@H]2[C@H]([C@@H](O)c3ccccc3)N(C)C(=O)[C@@H]2O)cc1.
What is the InChIKey of (3R,4S,5R)-3-hydroxy-5-[(S)-hydroxy(phenyl)methyl]-1-methyl-4-(4-methylphenyl)pyrrolidin-2-one?
The InChIKey is WFEGGPKUYFHKGI-XWTMOSNGSA-N. The full InChI is InChI=1S/C19H21NO3/c1-12-8-10-13(11-9-12)15-16(20(2)19(23)18(15)22)17(21)14-6-4-3-5-7-14/h3-11,15-18,21-22H,1-2H3/t15-,16+,17-,18+/m0/s1.
What are the key properties of (3R,4S,5R)-3-hydroxy-5-[(S)-hydroxy(phenyl)methyl]-1-methyl-4-(4-methylphenyl)pyrrolidin-2-one?
(3R,4S,5R)-3-hydroxy-5-[(S)-hydroxy(phenyl)methyl]-1-methyl-4-(4-methylphenyl)pyrrolidin-2-one has a molecular weight of 311.38 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-3-hydroxy-5-[(S)-hydroxy(phenyl)methyl]-1-methyl-4-(4-methylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 102576048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).