(3R,4S,5R)-1-benzyl-4-hydroxy-3,5-dimethylpyrrolidin-2-one

C13H17NO2 — CID 10751347

IUPAC(3R,4S,5R)-1-benzyl-4-hydroxy-3,5-dimethylpyrrolidin-2-one
SMILESC[C@@H]1[C@@H](O)[C@@H](C)C(=O)N1Cc1ccccc1
InChIInChI=1S/C13H17NO2/c1-9-12(15)10(2)14(13(9)16)8-11-6-4-3-5-7-11/h3-7,9-10,12,15H,8H2,1-2H3/t9-,10-,12+/m1/s1
InChIKeyPQVCVERQNMGJIR-FOGDFJRCSA-N
MW219.28 g/mol
LogP1.41
Rot. Bonds2

About (3R,4S,5R)-1-benzyl-4-hydroxy-3,5-dimethylpyrrolidin-2-one

(3R,4S,5R)-1-benzyl-4-hydroxy-3,5-dimethylpyrrolidin-2-one (PubChem CID 10751347) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (3R,4S,5R)-1-benzyl-4-hydroxy-3,5-dimethylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R,4S,5R)-1-benzyl-4-hydroxy-3,5-dimethylpyrrolidin-2-one
PubChem CID10751347
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(3R,4S,5R)-1-benzyl-4-hydroxy-3,5-dimethylpyrrolidin-2-one
SMILESC[C@@H]1[C@@H](O)[C@@H](C)C(=O)N1Cc1ccccc1
InChIInChI=1S/C13H17NO2/c1-9-12(15)10(2)14(13(9)16)8-11-6-4-3-5-7-11/h3-7,9-10,12,15H,8H2,1-2H3/t9-,10-,12+/m1/s1
InChIKeyPQVCVERQNMGJIR-FOGDFJRCSA-N
XLogP1.41
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,4R)-1-benzyl-3,4-dihydroxypyrrolidine-2,5-dione
CID 729946
1-Benzyl-3,4-dihydroxypyrrolidine-2,5-dione
CID 519682
US10214537, Example 153
CID 132220333
1-Benzyl-4-(hydroxymethyl)pyrrolidin-2-one
CID 178824
1-Benzyl-4-hydroxypyrrolidin-2-one
CID 9920606
4-Hydroxy-1-(phenylmethyl)-2-piperidinone
CID 13610001
(3S)-1-Benzoylpyrrolidin-3-OL
CID 58357553
(4S)-1-Benzyl-4-hydroxypyrrolidin-2-one
CID 11074227
1-Benzyl-3-hydroxypyrrolidin-2-one
CID 219255
1-[(2S,4R)-4-hydroxy-2-phenylpyrrolidin-1-yl]-2,2-dimethylbutan-1-one
CID 121446477
US10214537, Example 145
CID 132220323
US10214537, Example 151
CID 132220330

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-1-benzyl-4-hydroxy-3,5-dimethylpyrrolidin-2-one?
The IUPAC name of (3R,4S,5R)-1-benzyl-4-hydroxy-3,5-dimethylpyrrolidin-2-one (CID 10751347) is (3R,4S,5R)-1-benzyl-4-hydroxy-3,5-dimethylpyrrolidin-2-one.
What is the SMILES notation for (3R,4S,5R)-1-benzyl-4-hydroxy-3,5-dimethylpyrrolidin-2-one?
The canonical SMILES for (3R,4S,5R)-1-benzyl-4-hydroxy-3,5-dimethylpyrrolidin-2-one is C[C@@H]1[C@@H](O)[C@@H](C)C(=O)N1Cc1ccccc1.
What is the InChIKey of (3R,4S,5R)-1-benzyl-4-hydroxy-3,5-dimethylpyrrolidin-2-one?
The InChIKey is PQVCVERQNMGJIR-FOGDFJRCSA-N. The full InChI is InChI=1S/C13H17NO2/c1-9-12(15)10(2)14(13(9)16)8-11-6-4-3-5-7-11/h3-7,9-10,12,15H,8H2,1-2H3/t9-,10-,12+/m1/s1.
What are the key properties of (3R,4S,5R)-1-benzyl-4-hydroxy-3,5-dimethylpyrrolidin-2-one?
(3R,4S,5R)-1-benzyl-4-hydroxy-3,5-dimethylpyrrolidin-2-one has a molecular weight of 219.28 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-1-benzyl-4-hydroxy-3,5-dimethylpyrrolidin-2-one is sourced from PubChem (CID 10751347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).