1-[(2R,4S)-2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-3-methylsulfonylpropan-1-one

C15H20FNO3S — CID 95979608

IUPAC1-[(2R,4S)-2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-3-methylsulfonylpropan-1-one
SMILESC[C@H]1C[C@H](c2cccc(F)c2)N(C(=O)CCS(C)(=O)=O)C1
InChIInChI=1S/C15H20FNO3S/c1-11-8-14(12-4-3-5-13(16)9-12)17(10-11)15(18)6-7-21(2,19)20/h3-5,9,11,14H,6-8,10H2,1-2H3/t11-,14+/m0/s1
InChIKeyWDEGQWRDXBOEQK-SMDDNHRTSA-N
MW313.39 g/mol
LogP2.17
Rot. Bonds4

About 1-[(2R,4S)-2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-3-methylsulfonylpropan-1-one

1-[(2R,4S)-2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-3-methylsulfonylpropan-1-one (PubChem CID 95979608) has the molecular formula C15H20FNO3S and a molecular weight of 313.39 g/mol. Its IUPAC name is 1-[(2R,4S)-2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-3-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-[(2R,4S)-2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-3-methylsulfonylpropan-1-one
PubChem CID95979608
Molecular FormulaC15H20FNO3S
Molecular Weight313.39 g/mol
Exact Mass313.11
IUPAC Name1-[(2R,4S)-2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-3-methylsulfonylpropan-1-one
SMILESC[C@H]1C[C@H](c2cccc(F)c2)N(C(=O)CCS(C)(=O)=O)C1
InChIInChI=1S/C15H20FNO3S/c1-11-8-14(12-4-3-5-13(16)9-12)17(10-11)15(18)6-7-21(2,19)20/h3-5,9,11,14H,6-8,10H2,1-2H3/t11-,14+/m0/s1
InChIKeyWDEGQWRDXBOEQK-SMDDNHRTSA-N
XLogP2.17
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]ethanone
CID 119329380
2-amino-1-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]ethanone;hydrochloride
CID 119329379
7-amino-1-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]heptan-1-one;hydrochloride
CID 119793846
1-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 119793860
2-(cyclopropylmethylamino)-1-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]ethanone
CID 119793865
4-amino-1-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-3-methoxybutan-1-one;hydrochloride
CID 120592747
2-(3-fluorophenyl)-N,4-dimethylpyrrolidine-1-carboxamide
CID 136528712
1-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-2-pyrrolidin-2-ylethanone
CID 119793879
(2R)-2-amino-1-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]propan-1-one
CID 119329386
1-[(3S)-3-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one
CID 95598407
1-[2-[(2S,4S)-2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid
CID 129469988
1-[5-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-2-methylidene-5-oxopentyl]indazole-5-carbonitrile
CID 156714563

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S)-2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-3-methylsulfonylpropan-1-one?
The IUPAC name of 1-[(2R,4S)-2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-3-methylsulfonylpropan-1-one (CID 95979608) is 1-[(2R,4S)-2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-3-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-[(2R,4S)-2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-3-methylsulfonylpropan-1-one?
The canonical SMILES for 1-[(2R,4S)-2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-3-methylsulfonylpropan-1-one is C[C@H]1C[C@H](c2cccc(F)c2)N(C(=O)CCS(C)(=O)=O)C1.
What is the InChIKey of 1-[(2R,4S)-2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-3-methylsulfonylpropan-1-one?
The InChIKey is WDEGQWRDXBOEQK-SMDDNHRTSA-N. The full InChI is InChI=1S/C15H20FNO3S/c1-11-8-14(12-4-3-5-13(16)9-12)17(10-11)15(18)6-7-21(2,19)20/h3-5,9,11,14H,6-8,10H2,1-2H3/t11-,14+/m0/s1.
What are the key properties of 1-[(2R,4S)-2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-3-methylsulfonylpropan-1-one?
1-[(2R,4S)-2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-3-methylsulfonylpropan-1-one has a molecular weight of 313.39 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S)-2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-3-methylsulfonylpropan-1-one is sourced from PubChem (CID 95979608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).