1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-methylpropylsulfonyl)ethanone

C12H24N2O3S — CID 120810105

IUPAC1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-methylpropylsulfonyl)ethanone
SMILESCC(C)CS(=O)(=O)CC(=O)N1CCC(C)(CN)C1
InChIInChI=1S/C12H24N2O3S/c1-10(2)6-18(16,17)7-11(15)14-5-4-12(3,8-13)9-14/h10H,4-9,13H2,1-3H3
InChIKeyYZWFNXHZTVIUDY-UHFFFAOYSA-N
MW276.40 g/mol
LogP0.25
Rot. Bonds5

About 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-methylpropylsulfonyl)ethanone

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-methylpropylsulfonyl)ethanone (PubChem CID 120810105) has the molecular formula C12H24N2O3S and a molecular weight of 276.40 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-methylpropylsulfonyl)ethanone.

Molecular Properties

Compound Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-methylpropylsulfonyl)ethanone
PubChem CID120810105
Molecular FormulaC12H24N2O3S
Molecular Weight276.40 g/mol
Exact Mass276.15
IUPAC Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-methylpropylsulfonyl)ethanone
SMILESCC(C)CS(=O)(=O)CC(=O)N1CCC(C)(CN)C1
InChIInChI=1S/C12H24N2O3S/c1-10(2)6-18(16,17)7-11(15)14-5-4-12(3,8-13)9-14/h10H,4-9,13H2,1-3H3
InChIKeyYZWFNXHZTVIUDY-UHFFFAOYSA-N
XLogP0.25
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-pentylsulfonylethanone;hydrochloride
CID 120809078
(3R)-3-methyl-1-[2-(2-methylpropylsulfonyl)acetyl]pyrrolidine-3-carboxylic acid
CID 125118775
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone
CID 120806521
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone;hydrochloride
CID 120806566
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxo-N-(4-propan-2-yloxyphenyl)ethanesulfonamide;hydrochloride
CID 120808278
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-methylhexan-1-one;hydrochloride
CID 120803884
N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]-3-methylbutanamide
CID 120807357
N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]-3-methylbutanamide;hydrochloride
CID 120807356
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone
CID 120805665
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-fluorophenyl)sulfonylbutan-1-one;hydrochloride
CID 120803920
N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-2-ethoxyethanesulfonamide;hydrochloride
CID 120805326
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-propoxyethanone
CID 120803973

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-methylpropylsulfonyl)ethanone?
The IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-methylpropylsulfonyl)ethanone (CID 120810105) is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-methylpropylsulfonyl)ethanone.
What is the SMILES notation for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-methylpropylsulfonyl)ethanone?
The canonical SMILES for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-methylpropylsulfonyl)ethanone is CC(C)CS(=O)(=O)CC(=O)N1CCC(C)(CN)C1.
What is the InChIKey of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-methylpropylsulfonyl)ethanone?
The InChIKey is YZWFNXHZTVIUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3S/c1-10(2)6-18(16,17)7-11(15)14-5-4-12(3,8-13)9-14/h10H,4-9,13H2,1-3H3.
What are the key properties of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-methylpropylsulfonyl)ethanone?
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-methylpropylsulfonyl)ethanone has a molecular weight of 276.40 g/mol, XLogP of 0.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-methylpropylsulfonyl)ethanone is sourced from PubChem (CID 120810105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).