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

C18H19NO4 — CID 162977604

IUPAC(3S,4S,5S)-3,4-dihydroxy-5-[(S)-hydroxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one
SMILESCN1C(=O)[C@@H](O)[C@](O)(c2ccccc2)[C@@H]1[C@@H](O)c1ccccc1
InChIInChI=1S/C18H19NO4/c1-19-15(14(20)12-8-4-2-5-9-12)18(23,16(21)17(19)22)13-10-6-3-7-11-13/h2-11,14-16,20-21,23H,1H3/t14-,15-,16+,18-/m0/s1
InChIKeyWZPIYCQCEDMSNH-CUSZFKRNSA-N
MW313.35 g/mol
LogP0.81
Rot. Bonds3

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

(3S,4S,5S)-3,4-dihydroxy-5-[(S)-hydroxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one (PubChem CID 162977604) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is (3S,4S,5S)-3,4-dihydroxy-5-[(S)-hydroxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4S,5S)-3,4-dihydroxy-5-[(S)-hydroxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one
PubChem CID162977604
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name(3S,4S,5S)-3,4-dihydroxy-5-[(S)-hydroxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one
SMILESCN1C(=O)[C@@H](O)[C@](O)(c2ccccc2)[C@@H]1[C@@H](O)c1ccccc1
InChIInChI=1S/C18H19NO4/c1-19-15(14(20)12-8-4-2-5-9-12)18(23,16(21)17(19)22)13-10-6-3-7-11-13/h2-11,14-16,20-21,23H,1H3/t14-,15-,16+,18-/m0/s1
InChIKeyWZPIYCQCEDMSNH-CUSZFKRNSA-N
XLogP0.81
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S)-3,4-dihydroxy-5-[(S)-hydroxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one?
The IUPAC name of (3S,4S,5S)-3,4-dihydroxy-5-[(S)-hydroxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one (CID 162977604) is (3S,4S,5S)-3,4-dihydroxy-5-[(S)-hydroxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one.
What is the SMILES notation for (3S,4S,5S)-3,4-dihydroxy-5-[(S)-hydroxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one?
The canonical SMILES for (3S,4S,5S)-3,4-dihydroxy-5-[(S)-hydroxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one is CN1C(=O)[C@@H](O)[C@](O)(c2ccccc2)[C@@H]1[C@@H](O)c1ccccc1.
What is the InChIKey of (3S,4S,5S)-3,4-dihydroxy-5-[(S)-hydroxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one?
The InChIKey is WZPIYCQCEDMSNH-CUSZFKRNSA-N. The full InChI is InChI=1S/C18H19NO4/c1-19-15(14(20)12-8-4-2-5-9-12)18(23,16(21)17(19)22)13-10-6-3-7-11-13/h2-11,14-16,20-21,23H,1H3/t14-,15-,16+,18-/m0/s1.
What are the key properties of (3S,4S,5S)-3,4-dihydroxy-5-[(S)-hydroxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one?
(3S,4S,5S)-3,4-dihydroxy-5-[(S)-hydroxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one has a molecular weight of 313.35 g/mol, XLogP of 0.81, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S)-3,4-dihydroxy-5-[(S)-hydroxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one is sourced from PubChem (CID 162977604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).