1-[(3R,4S)-1-(1,3-benzoxazol-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

C14H19N3O4S — CID 134697273

IUPAC1-[(3R,4S)-1-(1,3-benzoxazol-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCN(C)S(=O)(=O)C[C@@H]1CN(c2nc3ccccc3o2)C[C@H]1O
InChIInChI=1S/C14H19N3O4S/c1-16(2)22(19,20)9-10-7-17(8-12(10)18)14-15-11-5-3-4-6-13(11)21-14/h3-6,10,12,18H,7-9H2,1-2H3/t10-,12+/m0/s1
InChIKeyFZNMTGPBUHNYJK-CMPLNLGQSA-N
MW325.39 g/mol
LogP0.52
Rot. Bonds4

About 1-[(3R,4S)-1-(1,3-benzoxazol-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

1-[(3R,4S)-1-(1,3-benzoxazol-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (PubChem CID 134697273) has the molecular formula C14H19N3O4S and a molecular weight of 325.39 g/mol. Its IUPAC name is 1-[(3R,4S)-1-(1,3-benzoxazol-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.

Molecular Properties

Compound Name1-[(3R,4S)-1-(1,3-benzoxazol-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
PubChem CID134697273
Molecular FormulaC14H19N3O4S
Molecular Weight325.39 g/mol
Exact Mass325.11
IUPAC Name1-[(3R,4S)-1-(1,3-benzoxazol-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCN(C)S(=O)(=O)C[C@@H]1CN(c2nc3ccccc3o2)C[C@H]1O
InChIInChI=1S/C14H19N3O4S/c1-16(2)22(19,20)9-10-7-17(8-12(10)18)14-15-11-5-3-4-6-13(11)21-14/h3-6,10,12,18H,7-9H2,1-2H3/t10-,12+/m0/s1
InChIKeyFZNMTGPBUHNYJK-CMPLNLGQSA-N
XLogP0.52
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzoxazol-2-yl)pyrrolidine-3,4-diol
CID 106673452
1-[(3R,4R)-4-hydroxy-1-[1-(2-hydroxyethyl)benzimidazol-2-yl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134710017
N-[1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-N-methyl-1-phenylmethanesulfonamide
CID 154582926
N-[(3S,4R)-1-(1,3-benzoxazol-2-yl)-4-propylpyrrolidin-3-yl]acetamide
CID 70735296
1-[(3R,4R)-4-hydroxy-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134698083
(3S)-1-(1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
CID 51373554
1-[(3R,4S)-4-hydroxy-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134705370
(3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N,N-dimethylpiperidine-3-carboxamide
CID 25457994
(3S)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N,N-dimethylpiperidine-3-carboxamide
CID 25457999
4-(1,3-benzoxazol-2-yl)-N,N-diethylpiperazine-1-sulfonamide
CID 33324562
1-(1,3-benzoxazol-2-yl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 54895616
1-[(3R,4S)-1-(5-fluoro-4-methoxypyrimidin-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134711555

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-1-(1,3-benzoxazol-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The IUPAC name of 1-[(3R,4S)-1-(1,3-benzoxazol-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (CID 134697273) is 1-[(3R,4S)-1-(1,3-benzoxazol-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.
What is the SMILES notation for 1-[(3R,4S)-1-(1,3-benzoxazol-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The canonical SMILES for 1-[(3R,4S)-1-(1,3-benzoxazol-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is CN(C)S(=O)(=O)C[C@@H]1CN(c2nc3ccccc3o2)C[C@H]1O.
What is the InChIKey of 1-[(3R,4S)-1-(1,3-benzoxazol-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The InChIKey is FZNMTGPBUHNYJK-CMPLNLGQSA-N. The full InChI is InChI=1S/C14H19N3O4S/c1-16(2)22(19,20)9-10-7-17(8-12(10)18)14-15-11-5-3-4-6-13(11)21-14/h3-6,10,12,18H,7-9H2,1-2H3/t10-,12+/m0/s1.
What are the key properties of 1-[(3R,4S)-1-(1,3-benzoxazol-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
1-[(3R,4S)-1-(1,3-benzoxazol-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide has a molecular weight of 325.39 g/mol, XLogP of 0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-1-(1,3-benzoxazol-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is sourced from PubChem (CID 134697273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).