1-[(3R,4R)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

C16H24N2O4S — CID 134714704

IUPAC1-[(3R,4R)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCc1cccc(CC(=O)N2C[C@@H](CS(=O)(=O)N(C)C)[C@@H](O)C2)c1
InChIInChI=1S/C16H24N2O4S/c1-12-5-4-6-13(7-12)8-16(20)18-9-14(15(19)10-18)11-23(21,22)17(2)3/h4-7,14-15,19H,8-11H2,1-3H3/t14-,15-/m0/s1
InChIKeyANEZXFBQLAFVFQ-GJZGRUSLSA-N
MW340.45 g/mol
LogP0.25
Rot. Bonds5

About 1-[(3R,4R)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

1-[(3R,4R)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (PubChem CID 134714704) has the molecular formula C16H24N2O4S and a molecular weight of 340.45 g/mol. Its IUPAC name is 1-[(3R,4R)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.

Molecular Properties

Compound Name1-[(3R,4R)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
PubChem CID134714704
Molecular FormulaC16H24N2O4S
Molecular Weight340.45 g/mol
Exact Mass340.15
IUPAC Name1-[(3R,4R)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCc1cccc(CC(=O)N2C[C@@H](CS(=O)(=O)N(C)C)[C@@H](O)C2)c1
InChIInChI=1S/C16H24N2O4S/c1-12-5-4-6-13(7-12)8-16(20)18-9-14(15(19)10-18)11-23(21,22)17(2)3/h4-7,14-15,19H,8-11H2,1-3H3/t14-,15-/m0/s1
InChIKeyANEZXFBQLAFVFQ-GJZGRUSLSA-N
XLogP0.25
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R,4S)-1-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134713858
1-[(3R,4R)-4-hydroxy-1-(3-phenylprop-2-enoyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 171140355
1-[(3R,4S)-1-[2-(5-fluoro-2-methylphenyl)acetyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134699541
1-[(3R,4R)-4-hydroxy-1-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 157017882
1-(3-cyclohexylsulfonylazetidin-1-yl)-2-(3-methylphenyl)ethanone
CID 90593727
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(3-methylphenyl)ethanone
CID 66291636
1-[(3R,4S)-1-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134697804
2-(3-methylphenyl)-1-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]ethanone
CID 119101595
1-[(3R,4S)-4-hydroxy-1-[2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 155504221
1-(4-amino-3-methylpiperidin-1-yl)-2-(3-methylphenyl)ethanone
CID 79880159
1-[(3R,4S)-4-hydroxy-1-(5-oxo-5-phenylpentanoyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134704035
2-(3-methylphenyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 110755251

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The IUPAC name of 1-[(3R,4R)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (CID 134714704) is 1-[(3R,4R)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.
What is the SMILES notation for 1-[(3R,4R)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The canonical SMILES for 1-[(3R,4R)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is Cc1cccc(CC(=O)N2C[C@@H](CS(=O)(=O)N(C)C)[C@@H](O)C2)c1.
What is the InChIKey of 1-[(3R,4R)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The InChIKey is ANEZXFBQLAFVFQ-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H24N2O4S/c1-12-5-4-6-13(7-12)8-16(20)18-9-14(15(19)10-18)11-23(21,22)17(2)3/h4-7,14-15,19H,8-11H2,1-3H3/t14-,15-/m0/s1.
What are the key properties of 1-[(3R,4R)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
1-[(3R,4R)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide has a molecular weight of 340.45 g/mol, XLogP of 0.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is sourced from PubChem (CID 134714704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).