(3S)-1-benzyl-3-[(1R)-1-hydroxy-3-methylbutyl]pyrrolidin-2-one

C16H23NO2 — CID 91250996

IUPAC(3S)-1-benzyl-3-[(1R)-1-hydroxy-3-methylbutyl]pyrrolidin-2-one
SMILESCC(C)C[C@@H](O)[C@@H]1CCN(Cc2ccccc2)C1=O
InChIInChI=1S/C16H23NO2/c1-12(2)10-15(18)14-8-9-17(16(14)19)11-13-6-4-3-5-7-13/h3-7,12,14-15,18H,8-11H2,1-2H3/t14-,15+/m0/s1
InChIKeyRISLROXAHBEDTE-LSDHHAIUSA-N
MW261.37 g/mol
LogP2.44
Rot. Bonds5

About (3S)-1-benzyl-3-[(1R)-1-hydroxy-3-methylbutyl]pyrrolidin-2-one

(3S)-1-benzyl-3-[(1R)-1-hydroxy-3-methylbutyl]pyrrolidin-2-one (PubChem CID 91250996) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is (3S)-1-benzyl-3-[(1R)-1-hydroxy-3-methylbutyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-1-benzyl-3-[(1R)-1-hydroxy-3-methylbutyl]pyrrolidin-2-one
PubChem CID91250996
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name(3S)-1-benzyl-3-[(1R)-1-hydroxy-3-methylbutyl]pyrrolidin-2-one
SMILESCC(C)C[C@@H](O)[C@@H]1CCN(Cc2ccccc2)C1=O
InChIInChI=1S/C16H23NO2/c1-12(2)10-15(18)14-8-9-17(16(14)19)11-13-6-4-3-5-7-13/h3-7,12,14-15,18H,8-11H2,1-2H3/t14-,15+/m0/s1
InChIKeyRISLROXAHBEDTE-LSDHHAIUSA-N
XLogP2.44
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-Pyrrolidinone, 5-(1-methylethoxy)-1-(phenylmethyl)-, (+-)-
CID 3077960
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
4-(Hydroxymethyl)-1-(2-phenylethyl)pyrrolidin-2-one
CID 295636
(4S)-1-Benzyl-4-hydroxypyrrolidin-2-one
CID 11074227
1-Benzyl-3-hydroxypyrrolidin-2-one
CID 219255
1-Benzyl-2-oxopyrrolidine-3-carboxylic acid
CID 22560210
[(3R*,4R*)-4-[(dimethylamino)methyl]-1-(phenylacetyl)pyrrolidin-3-yl]methanol
CID 72837396
(S)-1-benzyl-3-hydroxypyrrolidine-2,5-dione
CID 10954694
1-Benzyl-3-(1-hydroxy-2-methylpropyl)piperidin-2-one
CID 76323320
(3S,4S)-1-benzyl-3-[(S)-cyclohexyl(hydroxy)methyl]-4-hydroxypyrrolidine-2,5-dione
CID 135009183

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-3-[(1R)-1-hydroxy-3-methylbutyl]pyrrolidin-2-one?
The IUPAC name of (3S)-1-benzyl-3-[(1R)-1-hydroxy-3-methylbutyl]pyrrolidin-2-one (CID 91250996) is (3S)-1-benzyl-3-[(1R)-1-hydroxy-3-methylbutyl]pyrrolidin-2-one.
What is the SMILES notation for (3S)-1-benzyl-3-[(1R)-1-hydroxy-3-methylbutyl]pyrrolidin-2-one?
The canonical SMILES for (3S)-1-benzyl-3-[(1R)-1-hydroxy-3-methylbutyl]pyrrolidin-2-one is CC(C)C[C@@H](O)[C@@H]1CCN(Cc2ccccc2)C1=O.
What is the InChIKey of (3S)-1-benzyl-3-[(1R)-1-hydroxy-3-methylbutyl]pyrrolidin-2-one?
The InChIKey is RISLROXAHBEDTE-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H23NO2/c1-12(2)10-15(18)14-8-9-17(16(14)19)11-13-6-4-3-5-7-13/h3-7,12,14-15,18H,8-11H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of (3S)-1-benzyl-3-[(1R)-1-hydroxy-3-methylbutyl]pyrrolidin-2-one?
(3S)-1-benzyl-3-[(1R)-1-hydroxy-3-methylbutyl]pyrrolidin-2-one has a molecular weight of 261.37 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-3-[(1R)-1-hydroxy-3-methylbutyl]pyrrolidin-2-one is sourced from PubChem (CID 91250996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).