1-[(3S,4R)-3-(dimethylamino)-4-phenylpyrrolidin-1-yl]-3-methylsulfonylpropan-1-one

C16H24N2O3S — CID 133118975

IUPAC1-[(3S,4R)-3-(dimethylamino)-4-phenylpyrrolidin-1-yl]-3-methylsulfonylpropan-1-one
SMILESCN(C)[C@@H]1CN(C(=O)CCS(C)(=O)=O)C[C@H]1c1ccccc1
InChIInChI=1S/C16H24N2O3S/c1-17(2)15-12-18(16(19)9-10-22(3,20)21)11-14(15)13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3/t14-,15+/m0/s1
InChIKeyJQOAYQUFXKFWAD-LSDHHAIUSA-N
MW324.45 g/mol
LogP0.98
Rot. Bonds5

About 1-[(3S,4R)-3-(dimethylamino)-4-phenylpyrrolidin-1-yl]-3-methylsulfonylpropan-1-one

1-[(3S,4R)-3-(dimethylamino)-4-phenylpyrrolidin-1-yl]-3-methylsulfonylpropan-1-one (PubChem CID 133118975) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is 1-[(3S,4R)-3-(dimethylamino)-4-phenylpyrrolidin-1-yl]-3-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-[(3S,4R)-3-(dimethylamino)-4-phenylpyrrolidin-1-yl]-3-methylsulfonylpropan-1-one
PubChem CID133118975
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Name1-[(3S,4R)-3-(dimethylamino)-4-phenylpyrrolidin-1-yl]-3-methylsulfonylpropan-1-one
SMILESCN(C)[C@@H]1CN(C(=O)CCS(C)(=O)=O)C[C@H]1c1ccccc1
InChIInChI=1S/C16H24N2O3S/c1-17(2)15-12-18(16(19)9-10-22(3,20)21)11-14(15)13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3/t14-,15+/m0/s1
InChIKeyJQOAYQUFXKFWAD-LSDHHAIUSA-N
XLogP0.98
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-phenylsulfanylethanone
CID 70748789
1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-hydroxyethanone
CID 72929443
1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-(furan-2-yl)propan-1-one
CID 70745019
1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]pent-3-en-1-one
CID 91940500
1-(3-ethyl-4-phenylpiperidin-1-yl)-4-methylsulfonylbutan-1-one
CID 84585365
3-methylsulfonyl-1-(2-phenylcyclopropyl)propan-1-one
CID 114969559
1-[(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 164633120
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methoxypropan-1-one
CID 120749124
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one;hydrochloride
CID 120744919
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methoxypropan-1-one;hydrochloride
CID 120749123
1-[3-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione
CID 70712257
1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-methylsulfonylpropan-1-one
CID 131889002

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-(dimethylamino)-4-phenylpyrrolidin-1-yl]-3-methylsulfonylpropan-1-one?
The IUPAC name of 1-[(3S,4R)-3-(dimethylamino)-4-phenylpyrrolidin-1-yl]-3-methylsulfonylpropan-1-one (CID 133118975) is 1-[(3S,4R)-3-(dimethylamino)-4-phenylpyrrolidin-1-yl]-3-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-[(3S,4R)-3-(dimethylamino)-4-phenylpyrrolidin-1-yl]-3-methylsulfonylpropan-1-one?
The canonical SMILES for 1-[(3S,4R)-3-(dimethylamino)-4-phenylpyrrolidin-1-yl]-3-methylsulfonylpropan-1-one is CN(C)[C@@H]1CN(C(=O)CCS(C)(=O)=O)C[C@H]1c1ccccc1.
What is the InChIKey of 1-[(3S,4R)-3-(dimethylamino)-4-phenylpyrrolidin-1-yl]-3-methylsulfonylpropan-1-one?
The InChIKey is JQOAYQUFXKFWAD-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-17(2)15-12-18(16(19)9-10-22(3,20)21)11-14(15)13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3/t14-,15+/m0/s1.
What are the key properties of 1-[(3S,4R)-3-(dimethylamino)-4-phenylpyrrolidin-1-yl]-3-methylsulfonylpropan-1-one?
1-[(3S,4R)-3-(dimethylamino)-4-phenylpyrrolidin-1-yl]-3-methylsulfonylpropan-1-one has a molecular weight of 324.45 g/mol, XLogP of 0.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-(dimethylamino)-4-phenylpyrrolidin-1-yl]-3-methylsulfonylpropan-1-one is sourced from PubChem (CID 133118975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).