(3S)-3-(hydroxymethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one

C13H17NO2 — CID 118420929

IUPAC(3S)-3-(hydroxymethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
SMILESC[C@H](c1ccccc1)N1CC[C@@H](CO)C1=O
InChIInChI=1S/C13H17NO2/c1-10(11-5-3-2-4-6-11)14-8-7-12(9-15)13(14)16/h2-6,10,12,15H,7-9H2,1H3/t10-,12+/m1/s1
InChIKeyXSMFYCBVFDPICQ-PWSUYJOCSA-N
MW219.28 g/mol
LogP1.59
Rot. Bonds3

About (3S)-3-(hydroxymethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one

(3S)-3-(hydroxymethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one (PubChem CID 118420929) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (3S)-3-(hydroxymethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-(hydroxymethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
PubChem CID118420929
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(3S)-3-(hydroxymethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
SMILESC[C@H](c1ccccc1)N1CC[C@@H](CO)C1=O
InChIInChI=1S/C13H17NO2/c1-10(11-5-3-2-4-6-11)14-8-7-12(9-15)13(14)16/h2-6,10,12,15H,7-9H2,1H3/t10-,12+/m1/s1
InChIKeyXSMFYCBVFDPICQ-PWSUYJOCSA-N
XLogP1.59
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-Oxo-1-(1-phenylethyl)-3-pyrrolidinecarboxylic acid
CID 616196
1-Benzyl-5-oxo-pyrrolidine-3-carboxylic acid
CID 99024
2-Pyrrolidinone, 5-methoxy-1-(phenylmethyl)-, (+-)-
CID 3077957
1-Benzyl-4-hydroxypyrrolidin-2-one
CID 9920606
1-Benzyl-5-ethoxypyrrolidin-2-one
CID 3065698
2-Pyrrolidinone, 1-(phenylmethyl)-5-propoxy-, (+-)-
CID 3077959
1-Benzyl-5-butoxypyrrolidin-2-one
CID 3077961
1-Benzyl-4-(hydroxymethyl)pyrrolidin-2-one
CID 178824
4-(Hydroxymethyl)-1-(2-phenylethyl)pyrrolidin-2-one
CID 295636
(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid
CID 723633
(3R)-5-oxo-1-((1R)-1-phenylethyl)pyrrolidine-3-carboxylic acid
CID 723634
(4S)-1-Benzyl-4-hydroxypyrrolidin-2-one
CID 11074227

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(hydroxymethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one?
The IUPAC name of (3S)-3-(hydroxymethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one (CID 118420929) is (3S)-3-(hydroxymethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-(hydroxymethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one?
The canonical SMILES for (3S)-3-(hydroxymethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one is C[C@H](c1ccccc1)N1CC[C@@H](CO)C1=O.
What is the InChIKey of (3S)-3-(hydroxymethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one?
The InChIKey is XSMFYCBVFDPICQ-PWSUYJOCSA-N. The full InChI is InChI=1S/C13H17NO2/c1-10(11-5-3-2-4-6-11)14-8-7-12(9-15)13(14)16/h2-6,10,12,15H,7-9H2,1H3/t10-,12+/m1/s1.
What are the key properties of (3S)-3-(hydroxymethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one?
(3S)-3-(hydroxymethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one has a molecular weight of 219.28 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(hydroxymethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one is sourced from PubChem (CID 118420929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).