1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-fluorophenyl)sulfonylbutan-1-one;hydrochloride

C14H20ClFN2O3S — CID 119410098

IUPAC1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-fluorophenyl)sulfonylbutan-1-one;hydrochloride
SMILESCC(CC(=O)N1CC[C@@H](N)C1)S(=O)(=O)c1ccc(F)cc1.Cl
InChIInChI=1S/C14H19FN2O3S.ClH/c1-10(8-14(18)17-7-6-12(16)9-17)21(19,20)13-4-2-11(15)3-5-13;/h2-5,10,12H,6-9,16H2,1H3;1H/t10?,12-;/m1./s1
InChIKeySAJUVKRTFIAFTP-ULIKACSMSA-N
MW350.84 g/mol
LogP1.36
Rot. Bonds4

About 1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-fluorophenyl)sulfonylbutan-1-one;hydrochloride

1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-fluorophenyl)sulfonylbutan-1-one;hydrochloride (PubChem CID 119410098) has the molecular formula C14H20ClFN2O3S and a molecular weight of 350.84 g/mol. Its IUPAC name is 1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-fluorophenyl)sulfonylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-fluorophenyl)sulfonylbutan-1-one;hydrochloride
PubChem CID119410098
Molecular FormulaC14H20ClFN2O3S
Molecular Weight350.84 g/mol
Exact Mass350.09
IUPAC Name1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-fluorophenyl)sulfonylbutan-1-one;hydrochloride
SMILESCC(CC(=O)N1CC[C@@H](N)C1)S(=O)(=O)c1ccc(F)cc1.Cl
InChIInChI=1S/C14H19FN2O3S.ClH/c1-10(8-14(18)17-7-6-12(16)9-17)21(19,20)13-4-2-11(15)3-5-13;/h2-5,10,12H,6-9,16H2,1H3;1H/t10?,12-;/m1./s1
InChIKeySAJUVKRTFIAFTP-ULIKACSMSA-N
XLogP1.36
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.84
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-(4-fluorophenyl)sulfonyl-1-[(3R)-3-methylpiperazin-1-yl]butan-1-one
CID 124620623
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-(4-fluorophenyl)sulfonylbutan-1-one
CID 119622399
N-(2-aminoethyl)-1-[3-(4-fluorophenyl)sulfonylbutanoyl]piperidine-3-carboxamide;hydrochloride
CID 119479934
1-(3-aminopyrrolidin-1-yl)-2-(4-fluorophenyl)ethanone
CID 62069201
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-fluorophenyl)sulfonylbutan-1-one;hydrochloride
CID 120803920
1-[(3R)-3-aminopyrrolidin-1-yl]-2-[4-(difluoromethylsulfonyl)phenyl]ethanone
CID 119410753
N-(4-aminocyclohexyl)-3-(4-fluorophenyl)sulfonylbutanamide;hydrochloride
CID 119475342
(2S)-1-[(3R)-3-(4-fluorophenyl)sulfonylbutanoyl]pyrrolidine-2-carboxylic acid
CID 129466486
3-(4-fluorophenyl)sulfonyl-1-(2-methylpiperazin-1-yl)butan-1-one;hydrochloride
CID 119470739
1-(3-aminopyrrolidin-1-yl)-2-(2-bromo-4-fluorophenyl)ethanone;hydrochloride
CID 170456758
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one;hydrochloride
CID 119410247
1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-3-methoxybutan-1-one
CID 136526783

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-fluorophenyl)sulfonylbutan-1-one;hydrochloride?
The IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-fluorophenyl)sulfonylbutan-1-one;hydrochloride (CID 119410098) is 1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-fluorophenyl)sulfonylbutan-1-one;hydrochloride.
What is the SMILES notation for 1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-fluorophenyl)sulfonylbutan-1-one;hydrochloride?
The canonical SMILES for 1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-fluorophenyl)sulfonylbutan-1-one;hydrochloride is CC(CC(=O)N1CC[C@@H](N)C1)S(=O)(=O)c1ccc(F)cc1.Cl.
What is the InChIKey of 1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-fluorophenyl)sulfonylbutan-1-one;hydrochloride?
The InChIKey is SAJUVKRTFIAFTP-ULIKACSMSA-N. The full InChI is InChI=1S/C14H19FN2O3S.ClH/c1-10(8-14(18)17-7-6-12(16)9-17)21(19,20)13-4-2-11(15)3-5-13;/h2-5,10,12H,6-9,16H2,1H3;1H/t10?,12-;/m1./s1.
What are the key properties of 1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-fluorophenyl)sulfonylbutan-1-one;hydrochloride?
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-fluorophenyl)sulfonylbutan-1-one;hydrochloride has a molecular weight of 350.84 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-fluorophenyl)sulfonylbutan-1-one;hydrochloride is sourced from PubChem (CID 119410098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).