1-[(3R,4S)-1-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

C17H24N2O6S — CID 134697804

IUPAC1-[(3R,4S)-1-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCN(C)S(=O)(=O)C[C@@H]1CN(C(=O)CCc2ccc3c(c2)OCO3)C[C@H]1O
InChIInChI=1S/C17H24N2O6S/c1-18(2)26(22,23)10-13-8-19(9-14(13)20)17(21)6-4-12-3-5-15-16(7-12)25-11-24-15/h3,5,7,13-14,20H,4,6,8-11H2,1-2H3/t13-,14+/m0/s1
InChIKeyWMPONGQIBYLRDK-UONOGXRCSA-N
MW384.45 g/mol
LogP0.06
Rot. Bonds6

About 1-[(3R,4S)-1-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

1-[(3R,4S)-1-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (PubChem CID 134697804) has the molecular formula C17H24N2O6S and a molecular weight of 384.45 g/mol. Its IUPAC name is 1-[(3R,4S)-1-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.

Molecular Properties

Compound Name1-[(3R,4S)-1-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
PubChem CID134697804
Molecular FormulaC17H24N2O6S
Molecular Weight384.45 g/mol
Exact Mass384.14
IUPAC Name1-[(3R,4S)-1-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCN(C)S(=O)(=O)C[C@@H]1CN(C(=O)CCc2ccc3c(c2)OCO3)C[C@H]1O
InChIInChI=1S/C17H24N2O6S/c1-18(2)26(22,23)10-13-8-19(9-14(13)20)17(21)6-4-12-3-5-15-16(7-12)25-11-24-15/h3,5,7,13-14,20H,4,6,8-11H2,1-2H3/t13-,14+/m0/s1
InChIKeyWMPONGQIBYLRDK-UONOGXRCSA-N
XLogP0.06
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1,3-benzodioxol-5-yl)-1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one
CID 91778161
3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 79029482
3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one
CID 107224750
1-[(3R,4S)-1-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134713858
3-(1,3-benzodioxol-5-yl)-1-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]propan-1-one
CID 110608558
1-(4-acetylpiperidin-1-yl)-3-(1,3-benzodioxol-5-yl)propan-1-one
CID 112536882
1-[(3R,4R)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134714704
(1R,5S)-3-[3-(1,3-benzodioxol-5-yl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133113910
3-[3-(1,3-benzodioxol-5-yl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 78081792
1-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one
CID 172662584
1-[(3R,4R)-1-[3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]propanoyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134704737
3-(1,3-benzodioxol-5-yl)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one
CID 18153065

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-1-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The IUPAC name of 1-[(3R,4S)-1-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (CID 134697804) is 1-[(3R,4S)-1-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.
What is the SMILES notation for 1-[(3R,4S)-1-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The canonical SMILES for 1-[(3R,4S)-1-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)CCc2ccc3c(c2)OCO3)C[C@H]1O.
What is the InChIKey of 1-[(3R,4S)-1-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The InChIKey is WMPONGQIBYLRDK-UONOGXRCSA-N. The full InChI is InChI=1S/C17H24N2O6S/c1-18(2)26(22,23)10-13-8-19(9-14(13)20)17(21)6-4-12-3-5-15-16(7-12)25-11-24-15/h3,5,7,13-14,20H,4,6,8-11H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of 1-[(3R,4S)-1-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
1-[(3R,4S)-1-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide has a molecular weight of 384.45 g/mol, XLogP of 0.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-1-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is sourced from PubChem (CID 134697804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).