1-(3-aminopyrrolidin-1-yl)-3-methylsulfonylpropan-1-one

C8H16N2O3S — CID 62068727

IUPAC1-(3-aminopyrrolidin-1-yl)-3-methylsulfonylpropan-1-one
SMILESCS(=O)(=O)CCC(=O)N1CCC(N)C1
InChIInChI=1S/C8H16N2O3S/c1-14(12,13)5-3-8(11)10-4-2-7(9)6-10/h7H,2-6,9H2,1H3
InChIKeyZRWQXJWYSJKJJZ-UHFFFAOYSA-N
MW220.29 g/mol
LogP-1.02
Rot. Bonds3

About 1-(3-aminopyrrolidin-1-yl)-3-methylsulfonylpropan-1-one

1-(3-aminopyrrolidin-1-yl)-3-methylsulfonylpropan-1-one (PubChem CID 62068727) has the molecular formula C8H16N2O3S and a molecular weight of 220.29 g/mol. Its IUPAC name is 1-(3-aminopyrrolidin-1-yl)-3-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-(3-aminopyrrolidin-1-yl)-3-methylsulfonylpropan-1-one
PubChem CID62068727
Molecular FormulaC8H16N2O3S
Molecular Weight220.29 g/mol
Exact Mass220.09
IUPAC Name1-(3-aminopyrrolidin-1-yl)-3-methylsulfonylpropan-1-one
SMILESCS(=O)(=O)CCC(=O)N1CCC(N)C1
InChIInChI=1S/C8H16N2O3S/c1-14(12,13)5-3-8(11)10-4-2-7(9)6-10/h7H,2-6,9H2,1H3
InChIKeyZRWQXJWYSJKJJZ-UHFFFAOYSA-N
XLogP-1.02
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 5-1.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R)-3-aminopyrrolidin-1-yl]-3-cyclopentylsulfonylpropan-1-one
CID 119412753
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methylsulfonylpropan-1-one
CID 113284794
1-[(3R)-3-aminopyrrolidin-1-yl]pentan-1-one
CID 81469401
1-(3-aminopyrrolidin-1-yl)dodecan-1-one
CID 65428474
1-[(3R)-3-aminopyrrolidin-1-yl]-4-methylsulfanylbutan-1-one
CID 119413509
1-(3-aminopiperidin-1-yl)-3-cyclopentylsulfonylpropan-1-one
CID 119380997
1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-methylsulfonylpropan-1-one
CID 131912780
1-[(3R)-3-aminopyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride
CID 119413508
1-[(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-3-methylsulfonylpropan-1-one
CID 131687281
3-methylsulfonyl-1-piperazin-1-ylpropan-1-one
CID 61003211
N-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide;hydrochloride
CID 119413364
1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-methylsulfonylpropan-1-one
CID 131889002

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopyrrolidin-1-yl)-3-methylsulfonylpropan-1-one?
The IUPAC name of 1-(3-aminopyrrolidin-1-yl)-3-methylsulfonylpropan-1-one (CID 62068727) is 1-(3-aminopyrrolidin-1-yl)-3-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-(3-aminopyrrolidin-1-yl)-3-methylsulfonylpropan-1-one?
The canonical SMILES for 1-(3-aminopyrrolidin-1-yl)-3-methylsulfonylpropan-1-one is CS(=O)(=O)CCC(=O)N1CCC(N)C1.
What is the InChIKey of 1-(3-aminopyrrolidin-1-yl)-3-methylsulfonylpropan-1-one?
The InChIKey is ZRWQXJWYSJKJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O3S/c1-14(12,13)5-3-8(11)10-4-2-7(9)6-10/h7H,2-6,9H2,1H3.
What are the key properties of 1-(3-aminopyrrolidin-1-yl)-3-methylsulfonylpropan-1-one?
1-(3-aminopyrrolidin-1-yl)-3-methylsulfonylpropan-1-one has a molecular weight of 220.29 g/mol, XLogP of -1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopyrrolidin-1-yl)-3-methylsulfonylpropan-1-one is sourced from PubChem (CID 62068727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).