(2S,4R)-1-(benzenesulfonyl)-4-methoxy-2-(methoxymethyl)pyrrolidine

C13H19NO4S — CID 128975294

IUPAC(2S,4R)-1-(benzenesulfonyl)-4-methoxy-2-(methoxymethyl)pyrrolidine
SMILESCOC[C@@H]1C[C@@H](OC)CN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H19NO4S/c1-17-10-11-8-12(18-2)9-14(11)19(15,16)13-6-4-3-5-7-13/h3-7,11-12H,8-10H2,1-2H3/t11-,12+/m0/s1
InChIKeyLXKURMYZUKDGFU-NWDGAFQWSA-N
MW285.36 g/mol
LogP1.11
Rot. Bonds5

About (2S,4R)-1-(benzenesulfonyl)-4-methoxy-2-(methoxymethyl)pyrrolidine

(2S,4R)-1-(benzenesulfonyl)-4-methoxy-2-(methoxymethyl)pyrrolidine (PubChem CID 128975294) has the molecular formula C13H19NO4S and a molecular weight of 285.36 g/mol. Its IUPAC name is (2S,4R)-1-(benzenesulfonyl)-4-methoxy-2-(methoxymethyl)pyrrolidine.

Molecular Properties

Compound Name(2S,4R)-1-(benzenesulfonyl)-4-methoxy-2-(methoxymethyl)pyrrolidine
PubChem CID128975294
Molecular FormulaC13H19NO4S
Molecular Weight285.36 g/mol
Exact Mass285.10
IUPAC Name(2S,4R)-1-(benzenesulfonyl)-4-methoxy-2-(methoxymethyl)pyrrolidine
SMILESCOC[C@@H]1C[C@@H](OC)CN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H19NO4S/c1-17-10-11-8-12(18-2)9-14(11)19(15,16)13-6-4-3-5-7-13/h3-7,11-12H,8-10H2,1-2H3/t11-,12+/m0/s1
InChIKeyLXKURMYZUKDGFU-NWDGAFQWSA-N
XLogP1.11
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-1-(3,4-difluorophenyl)sulfonyl-4-methoxy-2-(methoxymethyl)pyrrolidine
CID 128975195
4-(benzenesulfonyl)-2,6-bis(methoxymethyl)-1-methylpiperazine
CID 67277826
(2R)-1-(benzenesulfonyl)-2-ethylaziridine
CID 22957230
(2S)-2-(methoxymethyl)-1-(4-phenylphenyl)sulfonylpyrrolidine
CID 74224270
1-(benzenesulfonyl)-4-(methoxymethyl)piperidine
CID 63999066
(2S,4S)-1-(4-fluorophenyl)sulfonyl-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidine
CID 128989393
(2S)-1-(benzenesulfonyl)-2-(chloromethyl)aziridine
CID 7368706
(3aS,5R,7aS)-1-(benzenesulfonyl)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97461111
1-(4-fluorobutyl)-5-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione
CID 71698800
2-chloro-4-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]sulfonylbenzonitrile
CID 128975094
2-ethyl-4-methoxy-1-phenylpyrrolidine
CID 154695448
[(2S,4S)-1-(5-aminonaphthalen-2-yl)sulfonyl-4-methoxypyrrolidin-2-yl]methanol
CID 138015263

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(benzenesulfonyl)-4-methoxy-2-(methoxymethyl)pyrrolidine?
The IUPAC name of (2S,4R)-1-(benzenesulfonyl)-4-methoxy-2-(methoxymethyl)pyrrolidine (CID 128975294) is (2S,4R)-1-(benzenesulfonyl)-4-methoxy-2-(methoxymethyl)pyrrolidine.
What is the SMILES notation for (2S,4R)-1-(benzenesulfonyl)-4-methoxy-2-(methoxymethyl)pyrrolidine?
The canonical SMILES for (2S,4R)-1-(benzenesulfonyl)-4-methoxy-2-(methoxymethyl)pyrrolidine is COC[C@@H]1C[C@@H](OC)CN1S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S,4R)-1-(benzenesulfonyl)-4-methoxy-2-(methoxymethyl)pyrrolidine?
The InChIKey is LXKURMYZUKDGFU-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-17-10-11-8-12(18-2)9-14(11)19(15,16)13-6-4-3-5-7-13/h3-7,11-12H,8-10H2,1-2H3/t11-,12+/m0/s1.
What are the key properties of (2S,4R)-1-(benzenesulfonyl)-4-methoxy-2-(methoxymethyl)pyrrolidine?
(2S,4R)-1-(benzenesulfonyl)-4-methoxy-2-(methoxymethyl)pyrrolidine has a molecular weight of 285.36 g/mol, XLogP of 1.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(benzenesulfonyl)-4-methoxy-2-(methoxymethyl)pyrrolidine is sourced from PubChem (CID 128975294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).