1-[(3R,4S)-4-hydroxy-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

C16H24N2O6S — CID 134706593

IUPAC1-[(3R,4S)-4-hydroxy-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCOc1cc2c(cc1CN1C[C@@H](CS(=O)(=O)N(C)C)[C@H](O)C1)OCO2
InChIInChI=1S/C16H24N2O6S/c1-17(2)25(20,21)9-12-7-18(8-13(12)19)6-11-4-15-16(24-10-23-15)5-14(11)22-3/h4-5,12-13,19H,6-10H2,1-3H3/t12-,13+/m0/s1
InChIKeyAMGKUMVGWUNTJW-QWHCGFSZSA-N
MW372.44 g/mol
LogP0.11
Rot. Bonds6

About 1-[(3R,4S)-4-hydroxy-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

1-[(3R,4S)-4-hydroxy-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (PubChem CID 134706593) has the molecular formula C16H24N2O6S and a molecular weight of 372.44 g/mol. Its IUPAC name is 1-[(3R,4S)-4-hydroxy-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.

Molecular Properties

Compound Name1-[(3R,4S)-4-hydroxy-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
PubChem CID134706593
Molecular FormulaC16H24N2O6S
Molecular Weight372.44 g/mol
Exact Mass372.14
IUPAC Name1-[(3R,4S)-4-hydroxy-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCOc1cc2c(cc1CN1C[C@@H](CS(=O)(=O)N(C)C)[C@H](O)C1)OCO2
InChIInChI=1S/C16H24N2O6S/c1-17(2)25(20,21)9-12-7-18(8-13(12)19)6-11-4-15-16(24-10-23-15)5-14(11)22-3/h4-5,12-13,19H,6-10H2,1-3H3/t12-,13+/m0/s1
InChIKeyAMGKUMVGWUNTJW-QWHCGFSZSA-N
XLogP0.11
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(3R,4R)-4-hydroxy-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134706006
1-[(3R,4S)-1-[(2-fluoro-3-methoxyphenyl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134699783
(3R,4R)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 134714536
1-[(3R,4S)-1-[(3-fluoro-2-methoxyphenyl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134707476
1-[(3R,4R)-4-hydroxy-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134701493
(3S,4R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 134711123
1-[(3R,4R)-4-hydroxy-1-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 137313987
(3R,4R)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-morpholin-4-ylpiperidin-3-ol
CID 26390770
(3S,4S)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-morpholin-4-ylpyrrolidin-3-ol
CID 77082837
(3S,4R)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-phenylpyrrolidin-3-amine
CID 120769852
1-[(3R,4S)-1-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134697804
1-[(3R,4S)-4-hydroxy-1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134709129

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-4-hydroxy-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The IUPAC name of 1-[(3R,4S)-4-hydroxy-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (CID 134706593) is 1-[(3R,4S)-4-hydroxy-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.
What is the SMILES notation for 1-[(3R,4S)-4-hydroxy-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The canonical SMILES for 1-[(3R,4S)-4-hydroxy-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is COc1cc2c(cc1CN1C[C@@H](CS(=O)(=O)N(C)C)[C@H](O)C1)OCO2.
What is the InChIKey of 1-[(3R,4S)-4-hydroxy-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The InChIKey is AMGKUMVGWUNTJW-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H24N2O6S/c1-17(2)25(20,21)9-12-7-18(8-13(12)19)6-11-4-15-16(24-10-23-15)5-14(11)22-3/h4-5,12-13,19H,6-10H2,1-3H3/t12-,13+/m0/s1.
What are the key properties of 1-[(3R,4S)-4-hydroxy-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
1-[(3R,4S)-4-hydroxy-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide has a molecular weight of 372.44 g/mol, XLogP of 0.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-4-hydroxy-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is sourced from PubChem (CID 134706593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).