2-amino-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-4-methylsulfonylbutan-1-one

C12H25N3O3S — CID 81464234

IUPAC2-amino-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-4-methylsulfonylbutan-1-one
SMILESCC1CN(C(=O)C(N)CCS(C)(=O)=O)CC1N(C)C
InChIInChI=1S/C12H25N3O3S/c1-9-7-15(8-11(9)14(2)3)12(16)10(13)5-6-19(4,17)18/h9-11H,5-8,13H2,1-4H3
InChIKeySYQABQVCAPOKLU-UHFFFAOYSA-N
MW291.42 g/mol
LogP-0.84
Rot. Bonds5

About 2-amino-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-4-methylsulfonylbutan-1-one

2-amino-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-4-methylsulfonylbutan-1-one (PubChem CID 81464234) has the molecular formula C12H25N3O3S and a molecular weight of 291.42 g/mol. Its IUPAC name is 2-amino-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-4-methylsulfonylbutan-1-one.

Molecular Properties

Compound Name2-amino-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-4-methylsulfonylbutan-1-one
PubChem CID81464234
Molecular FormulaC12H25N3O3S
Molecular Weight291.42 g/mol
Exact Mass291.16
IUPAC Name2-amino-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-4-methylsulfonylbutan-1-one
SMILESCC1CN(C(=O)C(N)CCS(C)(=O)=O)CC1N(C)C
InChIInChI=1S/C12H25N3O3S/c1-9-7-15(8-11(9)14(2)3)12(16)10(13)5-6-19(4,17)18/h9-11H,5-8,13H2,1-4H3
InChIKeySYQABQVCAPOKLU-UHFFFAOYSA-N
XLogP-0.84
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 5-0.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]hexan-1-one
CID 81465315
2-amino-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-4-methoxybutan-1-one
CID 81465305
2-amino-4-methylsulfonyl-1-(3,4,5-trimethylpiperazin-1-yl)butan-1-one
CID 114536852
2-amino-1-(4-methylpiperidin-1-yl)-4-methylsulfonylbutan-1-one
CID 24709913
(2S,3S)-2-amino-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-methylpentan-1-one
CID 81463691
2-amino-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-4-methylsulfonylbutan-1-one
CID 102932507
2-bromo-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propan-1-one
CID 107905567
5-amino-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-methylpentan-1-one
CID 104685422
2-amino-4-methylsulfonyl-1-thiomorpholin-4-ylbutan-1-one
CID 43210676
2-amino-1-(3,4-dimethylpyrrolidin-1-yl)pentan-1-one
CID 79181119
2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoacetic acid
CID 81474906
2-amino-1-(4-cyclopentylpiperazin-1-yl)-4-methylsulfonylbutan-1-one
CID 62369792

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-4-methylsulfonylbutan-1-one?
The IUPAC name of 2-amino-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-4-methylsulfonylbutan-1-one (CID 81464234) is 2-amino-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-4-methylsulfonylbutan-1-one.
What is the SMILES notation for 2-amino-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-4-methylsulfonylbutan-1-one?
The canonical SMILES for 2-amino-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-4-methylsulfonylbutan-1-one is CC1CN(C(=O)C(N)CCS(C)(=O)=O)CC1N(C)C.
What is the InChIKey of 2-amino-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-4-methylsulfonylbutan-1-one?
The InChIKey is SYQABQVCAPOKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O3S/c1-9-7-15(8-11(9)14(2)3)12(16)10(13)5-6-19(4,17)18/h9-11H,5-8,13H2,1-4H3.
What are the key properties of 2-amino-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-4-methylsulfonylbutan-1-one?
2-amino-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-4-methylsulfonylbutan-1-one has a molecular weight of 291.42 g/mol, XLogP of -0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-4-methylsulfonylbutan-1-one is sourced from PubChem (CID 81464234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).