1-[(2S,3S,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]-2-(2-methylpropylsulfonyl)ethanone

C18H27NO3S — CID 96509134

IUPAC1-[(2S,3S,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]-2-(2-methylpropylsulfonyl)ethanone
SMILESCC(C)CS(=O)(=O)CC(=O)N1[C@H](C)C[C@@H](c2ccccc2)[C@@H]1C
InChIInChI=1S/C18H27NO3S/c1-13(2)11-23(21,22)12-18(20)19-14(3)10-17(15(19)4)16-8-6-5-7-9-16/h5-9,13-15,17H,10-12H2,1-4H3/t14-,15+,17-/m1/s1
InChIKeyZFGLJMHGNQZQJW-HLLBOEOZSA-N
MW337.49 g/mol
LogP2.85
Rot. Bonds5

About 1-[(2S,3S,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]-2-(2-methylpropylsulfonyl)ethanone

1-[(2S,3S,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]-2-(2-methylpropylsulfonyl)ethanone (PubChem CID 96509134) has the molecular formula C18H27NO3S and a molecular weight of 337.49 g/mol. Its IUPAC name is 1-[(2S,3S,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]-2-(2-methylpropylsulfonyl)ethanone.

Molecular Properties

Compound Name1-[(2S,3S,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]-2-(2-methylpropylsulfonyl)ethanone
PubChem CID96509134
Molecular FormulaC18H27NO3S
Molecular Weight337.49 g/mol
Exact Mass337.17
IUPAC Name1-[(2S,3S,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]-2-(2-methylpropylsulfonyl)ethanone
SMILESCC(C)CS(=O)(=O)CC(=O)N1[C@H](C)C[C@@H](c2ccccc2)[C@@H]1C
InChIInChI=1S/C18H27NO3S/c1-13(2)11-23(21,22)12-18(20)19-14(3)10-17(15(19)4)16-8-6-5-7-9-16/h5-9,13-15,17H,10-12H2,1-4H3/t14-,15+,17-/m1/s1
InChIKeyZFGLJMHGNQZQJW-HLLBOEOZSA-N
XLogP2.85
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2R,3R,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]-2-(2-methylpropylsulfonyl)ethanone
CID 124743823
N-[2-[(2R,3S,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]-2-oxoethyl]-N-methylethanesulfonamide
CID 124778191
1-(2,5-dimethyl-3-phenylpyrrolidin-1-yl)-3-methoxypropan-1-one
CID 71874021
1-[(2R,3R,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]-4-methoxybutan-1-one
CID 124735066
(2S,3aR,7aR)-1-[2-(2-methylpropylsulfonyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 129467252
4-[(2,5-dimethyl-3-phenylpyrrolidine-1-carbonyl)amino]butanoic acid
CID 122021925
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-propan-2-ylsulfonylethanone;hydrochloride
CID 120747403
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-ethylsulfonylethanone;hydrochloride
CID 120747325
trans-(1S,2S)-N-[(2S)-butan-2-yl]-N-[(2R)-butan-2-yl]-2-phenylcyclopropane-1-carboxamide
CID 98329771
cis-(1R,2S)-N,N-bis[(2S)-butan-2-yl]-2-phenylcyclopropane-1-carboxamide
CID 40584792
(5-chloropyrimidin-4-yl)-[(2S,3R,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]methanone
CID 97236274
ethane;2-phenylcyclopropane-1-carboxylic acid
CID 91570346

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]-2-(2-methylpropylsulfonyl)ethanone?
The IUPAC name of 1-[(2S,3S,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]-2-(2-methylpropylsulfonyl)ethanone (CID 96509134) is 1-[(2S,3S,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]-2-(2-methylpropylsulfonyl)ethanone.
What is the SMILES notation for 1-[(2S,3S,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]-2-(2-methylpropylsulfonyl)ethanone?
The canonical SMILES for 1-[(2S,3S,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]-2-(2-methylpropylsulfonyl)ethanone is CC(C)CS(=O)(=O)CC(=O)N1[C@H](C)C[C@@H](c2ccccc2)[C@@H]1C.
What is the InChIKey of 1-[(2S,3S,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]-2-(2-methylpropylsulfonyl)ethanone?
The InChIKey is ZFGLJMHGNQZQJW-HLLBOEOZSA-N. The full InChI is InChI=1S/C18H27NO3S/c1-13(2)11-23(21,22)12-18(20)19-14(3)10-17(15(19)4)16-8-6-5-7-9-16/h5-9,13-15,17H,10-12H2,1-4H3/t14-,15+,17-/m1/s1.
What are the key properties of 1-[(2S,3S,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]-2-(2-methylpropylsulfonyl)ethanone?
1-[(2S,3S,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]-2-(2-methylpropylsulfonyl)ethanone has a molecular weight of 337.49 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]-2-(2-methylpropylsulfonyl)ethanone is sourced from PubChem (CID 96509134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).