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

C13H17NO3 — CID 101405678

IUPAC(3R,4S)-4-hydroxy-1-(4-methoxyphenyl)-3,4-dimethylpyrrolidin-2-one
SMILESCOc1ccc(N2C[C@@](C)(O)[C@@H](C)C2=O)cc1
InChIInChI=1S/C13H17NO3/c1-9-12(15)14(8-13(9,2)16)10-4-6-11(17-3)7-5-10/h4-7,9,16H,8H2,1-3H3/t9-,13+/m0/s1
InChIKeyPJWXPUDXNHKDDK-TVQRCGJNSA-N
MW235.28 g/mol
LogP1.43
Rot. Bonds2

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

(3R,4S)-4-hydroxy-1-(4-methoxyphenyl)-3,4-dimethylpyrrolidin-2-one (PubChem CID 101405678) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (3R,4S)-4-hydroxy-1-(4-methoxyphenyl)-3,4-dimethylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R,4S)-4-hydroxy-1-(4-methoxyphenyl)-3,4-dimethylpyrrolidin-2-one
PubChem CID101405678
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(3R,4S)-4-hydroxy-1-(4-methoxyphenyl)-3,4-dimethylpyrrolidin-2-one
SMILESCOc1ccc(N2C[C@@](C)(O)[C@@H](C)C2=O)cc1
InChIInChI=1S/C13H17NO3/c1-9-12(15)14(8-13(9,2)16)10-4-6-11(17-3)7-5-10/h4-7,9,16H,8H2,1-3H3/t9-,13+/m0/s1
InChIKeyPJWXPUDXNHKDDK-TVQRCGJNSA-N
XLogP1.43
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4S)-3-benzyl-4-hydroxy-1-(4-methoxyphenyl)-4-methylpyrrolidin-2-one
CID 101405679
1,4-bis(4-methoxyphenyl)piperazine-2,5-dione
CID 585094
3-(4-methoxyphenyl)-5-methyl-2-oxo-1,3-oxazolidine-5-carboxylic acid
CID 115065280
3-acetyl-1-(4-methoxyphenyl)pyrrolidine-2,4-dione
CID 18926731
3-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-2-one
CID 84777227
(1S,2S,6S,7S)-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306216
8-hydroxy-2-(4-methoxyphenyl)-2-azaspiro[4.5]decan-1-one
CID 52911976
1-(4-methoxyphenyl)-2,3-dihydropyridin-6-one
CID 67005013
(1S,2S,6R,7S,8S,9S)-8,9-dihydroxy-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98152404
methyl (1S,5R,6S,7S)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23310371
4-(bromomethyl)-1-(4-methoxyphenyl)-3,3-dimethylpyrrolidin-2-one
CID 177419892
1-(4-methoxyphenyl)pyrrolidine-2,4-dione
CID 79515540

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-hydroxy-1-(4-methoxyphenyl)-3,4-dimethylpyrrolidin-2-one?
The IUPAC name of (3R,4S)-4-hydroxy-1-(4-methoxyphenyl)-3,4-dimethylpyrrolidin-2-one (CID 101405678) is (3R,4S)-4-hydroxy-1-(4-methoxyphenyl)-3,4-dimethylpyrrolidin-2-one.
What is the SMILES notation for (3R,4S)-4-hydroxy-1-(4-methoxyphenyl)-3,4-dimethylpyrrolidin-2-one?
The canonical SMILES for (3R,4S)-4-hydroxy-1-(4-methoxyphenyl)-3,4-dimethylpyrrolidin-2-one is COc1ccc(N2C[C@@](C)(O)[C@@H](C)C2=O)cc1.
What is the InChIKey of (3R,4S)-4-hydroxy-1-(4-methoxyphenyl)-3,4-dimethylpyrrolidin-2-one?
The InChIKey is PJWXPUDXNHKDDK-TVQRCGJNSA-N. The full InChI is InChI=1S/C13H17NO3/c1-9-12(15)14(8-13(9,2)16)10-4-6-11(17-3)7-5-10/h4-7,9,16H,8H2,1-3H3/t9-,13+/m0/s1.
What are the key properties of (3R,4S)-4-hydroxy-1-(4-methoxyphenyl)-3,4-dimethylpyrrolidin-2-one?
(3R,4S)-4-hydroxy-1-(4-methoxyphenyl)-3,4-dimethylpyrrolidin-2-one has a molecular weight of 235.28 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-hydroxy-1-(4-methoxyphenyl)-3,4-dimethylpyrrolidin-2-one is sourced from PubChem (CID 101405678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).