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

C18H19NO3 — CID 70394822

IUPAC(3R,4S)-3-hydroxy-3-[3-(hydroxymethyl)phenyl]-1-methyl-4-phenylpyrrolidin-2-one
SMILESCN1C[C@H](c2ccccc2)[C@@](O)(c2cccc(CO)c2)C1=O
InChIInChI=1S/C18H19NO3/c1-19-11-16(14-7-3-2-4-8-14)18(22,17(19)21)15-9-5-6-13(10-15)12-20/h2-10,16,20,22H,11-12H2,1H3/t16-,18+/m1/s1
InChIKeyRRVRYSGJPRRTQI-AEFFLSMTSA-N
MW297.35 g/mol
LogP1.62
Rot. Bonds3

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

(3R,4S)-3-hydroxy-3-[3-(hydroxymethyl)phenyl]-1-methyl-4-phenylpyrrolidin-2-one (PubChem CID 70394822) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is (3R,4S)-3-hydroxy-3-[3-(hydroxymethyl)phenyl]-1-methyl-4-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R,4S)-3-hydroxy-3-[3-(hydroxymethyl)phenyl]-1-methyl-4-phenylpyrrolidin-2-one
PubChem CID70394822
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name(3R,4S)-3-hydroxy-3-[3-(hydroxymethyl)phenyl]-1-methyl-4-phenylpyrrolidin-2-one
SMILESCN1C[C@H](c2ccccc2)[C@@](O)(c2cccc(CO)c2)C1=O
InChIInChI=1S/C18H19NO3/c1-19-11-16(14-7-3-2-4-8-14)18(22,17(19)21)15-9-5-6-13(10-15)12-20/h2-10,16,20,22H,11-12H2,1H3/t16-,18+/m1/s1
InChIKeyRRVRYSGJPRRTQI-AEFFLSMTSA-N
XLogP1.62
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[3-[(3-phenylazetidin-1-yl)methyl]phenyl]methanol
CID 104549638
(3R,4S)-3-[3-hydroxy-5-(hydroxymethyl)phenyl]-1-methyl-4-phenylpyrrolidin-2-one
CID 18633094
(5R)-2-amino-5-cyclopropyl-5-[3-[3-(hydroxymethyl)phenyl]phenyl]-3-methylimidazol-4-one
CID 59387276
3-hydroxy-1-methyl-3-phenylazetidin-2-one
CID 12610933
[3-[(3R,4R)-3-methoxy-1-methylpiperidin-4-yl]phenyl]methanol
CID 54081141
(3S,4R)-3-hydroxy-1,4-dimethyl-3-phenylazetidin-2-one
CID 102008054
5-[3-(hydroxymethyl)phenyl]-5-methyloxadiazol-4-one
CID 162689886
(4S)-1-methyl-4-phenylpyrrolidin-2-one
CID 67575934
[3-[1-(methoxymethyl)cyclopropyl]phenyl]methanol
CID 117115755
(3-cyclopropylphenyl)methanol;ethane;molecular hydrogen
CID 156722104
(3R)-3-[3-(hydroxymethyl)phenyl]sulfanyl-1-methylpyrrolidin-2-one
CID 124511117
3-[3-(hydroxymethyl)phenyl]sulfanyl-1-methylpyrrolidin-2-one
CID 66348175

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-hydroxy-3-[3-(hydroxymethyl)phenyl]-1-methyl-4-phenylpyrrolidin-2-one?
The IUPAC name of (3R,4S)-3-hydroxy-3-[3-(hydroxymethyl)phenyl]-1-methyl-4-phenylpyrrolidin-2-one (CID 70394822) is (3R,4S)-3-hydroxy-3-[3-(hydroxymethyl)phenyl]-1-methyl-4-phenylpyrrolidin-2-one.
What is the SMILES notation for (3R,4S)-3-hydroxy-3-[3-(hydroxymethyl)phenyl]-1-methyl-4-phenylpyrrolidin-2-one?
The canonical SMILES for (3R,4S)-3-hydroxy-3-[3-(hydroxymethyl)phenyl]-1-methyl-4-phenylpyrrolidin-2-one is CN1C[C@H](c2ccccc2)[C@@](O)(c2cccc(CO)c2)C1=O.
What is the InChIKey of (3R,4S)-3-hydroxy-3-[3-(hydroxymethyl)phenyl]-1-methyl-4-phenylpyrrolidin-2-one?
The InChIKey is RRVRYSGJPRRTQI-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H19NO3/c1-19-11-16(14-7-3-2-4-8-14)18(22,17(19)21)15-9-5-6-13(10-15)12-20/h2-10,16,20,22H,11-12H2,1H3/t16-,18+/m1/s1.
What are the key properties of (3R,4S)-3-hydroxy-3-[3-(hydroxymethyl)phenyl]-1-methyl-4-phenylpyrrolidin-2-one?
(3R,4S)-3-hydroxy-3-[3-(hydroxymethyl)phenyl]-1-methyl-4-phenylpyrrolidin-2-one has a molecular weight of 297.35 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-hydroxy-3-[3-(hydroxymethyl)phenyl]-1-methyl-4-phenylpyrrolidin-2-one is sourced from PubChem (CID 70394822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).