1-[(3S)-3-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one

C14H18FNO3S — CID 95598407

IUPAC1-[(3S)-3-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one
SMILESCS(=O)(=O)CCC(=O)N1CC[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C14H18FNO3S/c1-20(18,19)8-6-14(17)16-7-5-12(10-16)11-3-2-4-13(15)9-11/h2-4,9,12H,5-8,10H2,1H3/t12-/m1/s1
InChIKeyXUUUSSCQMRGSGZ-GFCCVEGCSA-N
MW299.37 g/mol
LogP1.58
Rot. Bonds4

About 1-[(3S)-3-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one

1-[(3S)-3-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one (PubChem CID 95598407) has the molecular formula C14H18FNO3S and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-[(3S)-3-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one
PubChem CID95598407
Molecular FormulaC14H18FNO3S
Molecular Weight299.37 g/mol
Exact Mass299.10
IUPAC Name1-[(3S)-3-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one
SMILESCS(=O)(=O)CCC(=O)N1CC[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C14H18FNO3S/c1-20(18,19)8-6-14(17)16-7-5-12(10-16)11-3-2-4-13(15)9-11/h2-4,9,12H,5-8,10H2,1H3/t12-/m1/s1
InChIKeyXUUUSSCQMRGSGZ-GFCCVEGCSA-N
XLogP1.58
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R)-3-(3-fluorophenyl)pyrrolidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
CID 95341210
1-[(2R,4S)-2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-3-methylsulfonylpropan-1-one
CID 95979608
1-[2-(4-fluorophenyl)morpholin-4-yl]-3-methylsulfonylpropan-1-one
CID 131913070
1-[(3R)-3-(3-fluorophenyl)pyrrolidin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone
CID 95598403
1-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]-3-methylsulfonylpropan-1-one
CID 110610609
4-methyl-1-(3-phenylpyrrolidin-1-yl)pentan-1-one
CID 60605253
1-(3-aminopyrrolidin-1-yl)-3-methylsulfonylpropan-1-one
CID 62068727
methyl N-[2-[(3R)-3-(3-fluorophenyl)pyrrolidine-1-carbonyl]phenyl]carbamate
CID 96534417
3-amino-1-[2-(3-fluorophenyl)morpholin-4-yl]propan-1-one;hydrochloride
CID 119315907
(3S,4R)-4-(3-fluorophenyl)-1-(2-methylsulfonylethyl)pyrrolidine-3-carboxylic acid
CID 72901849
2-[ethyl-[3-[[3-(3-fluorophenyl)pyrrolidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
CID 122026005
4-(3-fluoroanilino)-N-methyl-1-(3-methylsulfonylpropanoyl)piperidine-4-carboxamide
CID 155871376

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one?
The IUPAC name of 1-[(3S)-3-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one (CID 95598407) is 1-[(3S)-3-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-[(3S)-3-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one?
The canonical SMILES for 1-[(3S)-3-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one is CS(=O)(=O)CCC(=O)N1CC[C@@H](c2cccc(F)c2)C1.
What is the InChIKey of 1-[(3S)-3-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one?
The InChIKey is XUUUSSCQMRGSGZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H18FNO3S/c1-20(18,19)8-6-14(17)16-7-5-12(10-16)11-3-2-4-13(15)9-11/h2-4,9,12H,5-8,10H2,1H3/t12-/m1/s1.
What are the key properties of 1-[(3S)-3-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one?
1-[(3S)-3-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one has a molecular weight of 299.37 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one is sourced from PubChem (CID 95598407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).