1-[(3R,4S)-4-hydroxy-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

C13H21N3O3S — CID 134705370

IUPAC1-[(3R,4S)-4-hydroxy-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCN(C)S(=O)(=O)C[C@@H]1CN(Cc2ccccn2)C[C@H]1O
InChIInChI=1S/C13H21N3O3S/c1-15(2)20(18,19)10-11-7-16(9-13(11)17)8-12-5-3-4-6-14-12/h3-6,11,13,17H,7-10H2,1-2H3/t11-,13+/m0/s1
InChIKeyFNSMNCYFISPHSO-WCQYABFASA-N
MW299.40 g/mol
LogP-0.23
Rot. Bonds5

About 1-[(3R,4S)-4-hydroxy-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

1-[(3R,4S)-4-hydroxy-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (PubChem CID 134705370) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 1-[(3R,4S)-4-hydroxy-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.

Molecular Properties

Compound Name1-[(3R,4S)-4-hydroxy-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
PubChem CID134705370
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name1-[(3R,4S)-4-hydroxy-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCN(C)S(=O)(=O)C[C@@H]1CN(Cc2ccccn2)C[C@H]1O
InChIInChI=1S/C13H21N3O3S/c1-15(2)20(18,19)10-11-7-16(9-13(11)17)8-12-5-3-4-6-14-12/h3-6,11,13,17H,7-10H2,1-2H3/t11-,13+/m0/s1
InChIKeyFNSMNCYFISPHSO-WCQYABFASA-N
XLogP-0.23
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(pyridin-2-ylmethyl)pyrrolidine-3,4-diol
CID 106672943
1-[(3R,4R)-4-hydroxy-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134708456
1-[(3R,4R)-4-hydroxy-1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 155493668
1-[(3R,4S)-1-[(2,3-dichlorophenyl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134697998
1-[(3R,4R)-4-hydroxy-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134701493
(3aR,6aS)-N,N-dimethyl-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 97376937
1-[(3R,4S)-1-[(2-fluoro-3-methoxyphenyl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134699783
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-morpholin-4-ylquinolin-3-yl)methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134698083
(3S,4R)-1-[(5-ethyl-2-pyridinyl)methyl]-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol
CID 134699277
1-[(3R,4S)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134702064
1-[(3R,4R)-1-[2-(2,3-dimethylphenoxy)ethyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134703781

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-4-hydroxy-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The IUPAC name of 1-[(3R,4S)-4-hydroxy-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (CID 134705370) is 1-[(3R,4S)-4-hydroxy-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.
What is the SMILES notation for 1-[(3R,4S)-4-hydroxy-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The canonical SMILES for 1-[(3R,4S)-4-hydroxy-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is CN(C)S(=O)(=O)C[C@@H]1CN(Cc2ccccn2)C[C@H]1O.
What is the InChIKey of 1-[(3R,4S)-4-hydroxy-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The InChIKey is FNSMNCYFISPHSO-WCQYABFASA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-15(2)20(18,19)10-11-7-16(9-13(11)17)8-12-5-3-4-6-14-12/h3-6,11,13,17H,7-10H2,1-2H3/t11-,13+/m0/s1.
What are the key properties of 1-[(3R,4S)-4-hydroxy-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
1-[(3R,4S)-4-hydroxy-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide has a molecular weight of 299.40 g/mol, XLogP of -0.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-4-hydroxy-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is sourced from PubChem (CID 134705370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).