(3S)-4,4-dimethyl-3-(methylamino)-1-phenylpyrrolidin-2-one

C13H18N2O — CID 101461396

IUPAC(3S)-4,4-dimethyl-3-(methylamino)-1-phenylpyrrolidin-2-one
SMILESCN[C@@H]1C(=O)N(c2ccccc2)CC1(C)C
InChIInChI=1S/C13H18N2O/c1-13(2)9-15(12(16)11(13)14-3)10-7-5-4-6-8-10/h4-8,11,14H,9H2,1-3H3/t11-/m1/s1
InChIKeyQRFYRKPTXWTJNL-LLVKDONJSA-N
MW218.30 g/mol
LogP1.65
Rot. Bonds2

About (3S)-4,4-dimethyl-3-(methylamino)-1-phenylpyrrolidin-2-one

(3S)-4,4-dimethyl-3-(methylamino)-1-phenylpyrrolidin-2-one (PubChem CID 101461396) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is (3S)-4,4-dimethyl-3-(methylamino)-1-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-4,4-dimethyl-3-(methylamino)-1-phenylpyrrolidin-2-one
PubChem CID101461396
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name(3S)-4,4-dimethyl-3-(methylamino)-1-phenylpyrrolidin-2-one
SMILESCN[C@@H]1C(=O)N(c2ccccc2)CC1(C)C
InChIInChI=1S/C13H18N2O/c1-13(2)9-15(12(16)11(13)14-3)10-7-5-4-6-8-10/h4-8,11,14H,9H2,1-3H3/t11-/m1/s1
InChIKeyQRFYRKPTXWTJNL-LLVKDONJSA-N
XLogP1.65
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5,5-dimethyl-4-(methylamino)-2-phenyl-1,4-dihydro-2-benzazepin-3-one
CID 23554410
(3S)-3-[[6-[[[(3S)-4,4-dimethyl-2-oxo-1-phenylpyrrolidin-3-yl]amino]methyl]-2-pyridinyl]methylamino]-4,4-dimethyl-1-phenylpyrrolidin-2-one
CID 101461393
[(3R)-4,4-dimethyl-2-oxo-1-phenylpyrrolidin-3-yl] (2S)-2-chloro-3-methylbutanoate
CID 100916773
3-(methylamino)-1-phenylazepan-2-one
CID 20589821
3-hydroxy-1-(4-hydroxyphenyl)-4,4-dimethylpyrrolidin-2-one
CID 11736175
4,4-dimethyl-3-(methylamino)-1-thiophen-3-ylazepan-2-one
CID 20589904
[(3S)-4,4-dimethyl-2-oxo-1-phenylpyrrolidin-3-yl] (15R)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate
CID 1022280
3,3-dichloro-4-methyl-1-phenylpyrrolidin-2-one
CID 10966750
1-(3-acetylphenyl)-3-hydroxy-4,4-dimethylpyrrolidin-2-one
CID 123221770
5-(hydroxymethyl)-5-methyl-3-phenyl-1,3-oxazolidin-2-one
CID 115064715
(1R,5S,6S,7S)-6-methyl-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 805880
3-ethyl-4-hydroxy-3,5,5-trimethyl-1-phenylpiperazin-2-one
CID 70644597

Frequently Asked Questions

What is the IUPAC name of (3S)-4,4-dimethyl-3-(methylamino)-1-phenylpyrrolidin-2-one?
The IUPAC name of (3S)-4,4-dimethyl-3-(methylamino)-1-phenylpyrrolidin-2-one (CID 101461396) is (3S)-4,4-dimethyl-3-(methylamino)-1-phenylpyrrolidin-2-one.
What is the SMILES notation for (3S)-4,4-dimethyl-3-(methylamino)-1-phenylpyrrolidin-2-one?
The canonical SMILES for (3S)-4,4-dimethyl-3-(methylamino)-1-phenylpyrrolidin-2-one is CN[C@@H]1C(=O)N(c2ccccc2)CC1(C)C.
What is the InChIKey of (3S)-4,4-dimethyl-3-(methylamino)-1-phenylpyrrolidin-2-one?
The InChIKey is QRFYRKPTXWTJNL-LLVKDONJSA-N. The full InChI is InChI=1S/C13H18N2O/c1-13(2)9-15(12(16)11(13)14-3)10-7-5-4-6-8-10/h4-8,11,14H,9H2,1-3H3/t11-/m1/s1.
What are the key properties of (3S)-4,4-dimethyl-3-(methylamino)-1-phenylpyrrolidin-2-one?
(3S)-4,4-dimethyl-3-(methylamino)-1-phenylpyrrolidin-2-one has a molecular weight of 218.30 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4,4-dimethyl-3-(methylamino)-1-phenylpyrrolidin-2-one is sourced from PubChem (CID 101461396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).