(5S)-5-[(R)-(2,3-dimethylphenyl)-hydroxymethyl]pyrrolidin-2-one

C13H17NO2 — CID 141439696

IUPAC(5S)-5-[(R)-(2,3-dimethylphenyl)-hydroxymethyl]pyrrolidin-2-one
SMILESCc1cccc([C@@H](O)[C@@H]2CCC(=O)N2)c1C
InChIInChI=1S/C13H17NO2/c1-8-4-3-5-10(9(8)2)13(16)11-6-7-12(15)14-11/h3-5,11,13,16H,6-7H2,1-2H3,(H,14,15)/t11-,13+/m0/s1
InChIKeyZSQCGWKUNUOAAA-WCQYABFASA-N
MW219.28 g/mol
LogP1.62
Rot. Bonds2

About (5S)-5-[(R)-(2,3-dimethylphenyl)-hydroxymethyl]pyrrolidin-2-one

(5S)-5-[(R)-(2,3-dimethylphenyl)-hydroxymethyl]pyrrolidin-2-one (PubChem CID 141439696) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (5S)-5-[(R)-(2,3-dimethylphenyl)-hydroxymethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[(R)-(2,3-dimethylphenyl)-hydroxymethyl]pyrrolidin-2-one
PubChem CID141439696
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(5S)-5-[(R)-(2,3-dimethylphenyl)-hydroxymethyl]pyrrolidin-2-one
SMILESCc1cccc([C@@H](O)[C@@H]2CCC(=O)N2)c1C
InChIInChI=1S/C13H17NO2/c1-8-4-3-5-10(9(8)2)13(16)11-6-7-12(15)14-11/h3-5,11,13,16H,6-7H2,1-2H3,(H,14,15)/t11-,13+/m0/s1
InChIKeyZSQCGWKUNUOAAA-WCQYABFASA-N
XLogP1.62
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(5R)-5-[(S)-hydroxy-(3-methoxyphenyl)methyl]pyrrolidin-2-one
CID 135016515
(2,3-dimethylphenyl)-(4-propan-2-ylcyclohexyl)methanol
CID 65424313
6-bicyclo[3.1.0]hexanyl-(2,3-dimethylphenyl)methanol
CID 115791560
5-(1-hydroxyethyl)pyrrolidin-2-one
CID 15129755
(2,3-dimethylphenyl)-(2,2,3,3-tetramethylcyclopropyl)methanol
CID 115791618
(4,4-difluorocyclohexyl)-(2,3-dimethylphenyl)methanol
CID 105091922
(2,3-dimethylphenyl)-[4-(trifluoromethyl)cyclohexyl]methanol
CID 105091992
(2,3-dimethylphenyl)-[2-(trifluoromethyl)cyclohexyl]methanol
CID 105091901
(2-methylphenyl)-[(2R)-pyrrolidin-2-yl]methanol
CID 164654197
(1S,2R)-2-amino-1-cyclobutyl-2-(2,3-dimethylphenyl)ethanol
CID 171261811
2-cyclopentyl-1-(2,3-dimethylphenyl)ethanol
CID 65148302
(1S,5S)-1,5-dicyclopropyl-1,5-bis(2,3-dimethylphenyl)pentan-3-one
CID 97304291

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(R)-(2,3-dimethylphenyl)-hydroxymethyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[(R)-(2,3-dimethylphenyl)-hydroxymethyl]pyrrolidin-2-one (CID 141439696) is (5S)-5-[(R)-(2,3-dimethylphenyl)-hydroxymethyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[(R)-(2,3-dimethylphenyl)-hydroxymethyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[(R)-(2,3-dimethylphenyl)-hydroxymethyl]pyrrolidin-2-one is Cc1cccc([C@@H](O)[C@@H]2CCC(=O)N2)c1C.
What is the InChIKey of (5S)-5-[(R)-(2,3-dimethylphenyl)-hydroxymethyl]pyrrolidin-2-one?
The InChIKey is ZSQCGWKUNUOAAA-WCQYABFASA-N. The full InChI is InChI=1S/C13H17NO2/c1-8-4-3-5-10(9(8)2)13(16)11-6-7-12(15)14-11/h3-5,11,13,16H,6-7H2,1-2H3,(H,14,15)/t11-,13+/m0/s1.
What are the key properties of (5S)-5-[(R)-(2,3-dimethylphenyl)-hydroxymethyl]pyrrolidin-2-one?
(5S)-5-[(R)-(2,3-dimethylphenyl)-hydroxymethyl]pyrrolidin-2-one has a molecular weight of 219.28 g/mol, XLogP of 1.62, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(R)-(2,3-dimethylphenyl)-hydroxymethyl]pyrrolidin-2-one is sourced from PubChem (CID 141439696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).