1-(1,1-dioxothian-4-yl)sulfonyl-4-methoxypyrrolidine-2-carboxylic acid

C11H19NO7S2 — CID 62085649

IUPAC1-(1,1-dioxothian-4-yl)sulfonyl-4-methoxypyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(S(=O)(=O)C2CCS(=O)(=O)CC2)C1
InChIInChI=1S/C11H19NO7S2/c1-19-8-6-10(11(13)14)12(7-8)21(17,18)9-2-4-20(15,16)5-3-9/h8-10H,2-7H2,1H3,(H,13,14)
InChIKeyNLCZNAOULXGRSQ-UHFFFAOYSA-N
MW341.41 g/mol
LogP-0.93
Rot. Bonds4

About 1-(1,1-dioxothian-4-yl)sulfonyl-4-methoxypyrrolidine-2-carboxylic acid

1-(1,1-dioxothian-4-yl)sulfonyl-4-methoxypyrrolidine-2-carboxylic acid (PubChem CID 62085649) has the molecular formula C11H19NO7S2 and a molecular weight of 341.41 g/mol. Its IUPAC name is 1-(1,1-dioxothian-4-yl)sulfonyl-4-methoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(1,1-dioxothian-4-yl)sulfonyl-4-methoxypyrrolidine-2-carboxylic acid
PubChem CID62085649
Molecular FormulaC11H19NO7S2
Molecular Weight341.41 g/mol
Exact Mass341.06
IUPAC Name1-(1,1-dioxothian-4-yl)sulfonyl-4-methoxypyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(S(=O)(=O)C2CCS(=O)(=O)CC2)C1
InChIInChI=1S/C11H19NO7S2/c1-19-8-6-10(11(13)14)12(7-8)21(17,18)9-2-4-20(15,16)5-3-9/h8-10H,2-7H2,1H3,(H,13,14)
InChIKeyNLCZNAOULXGRSQ-UHFFFAOYSA-N
XLogP-0.93
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 5-0.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-cyclopentylsulfonyl-4-methoxypyrrolidine-2-carboxylic acid
CID 105360699
(2S)-1-(1,1-dioxothian-4-yl)sulfonylpiperidine-2-carboxylic acid
CID 66263114
4-methoxy-1-[methyl(propan-2-yl)sulfamoyl]pyrrolidine-2-carboxylic acid
CID 54947196
1-(tert-butylsulfamoyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 114805391
methyl (2R)-1-(1,1-dioxothian-4-yl)sulfonylpiperidine-2-carboxylate
CID 79836478
4-methoxy-1-(2-methylpiperidin-1-yl)sulfonylpyrrolidine-2-carboxylic acid
CID 43099011
4-methoxy-1-morpholin-4-ylsulfonylpyrrolidine-2-carboxylic acid
CID 43210342
(2R,4R)-4-methoxy-1-methylpyrrolidine-2-carboxylic acid;hydrochloride
CID 66986168
4-methoxy-1-(propan-2-yloxycarbonylsulfamoyl)pyrrolidine-2-carboxylic acid
CID 114462039
4-methoxy-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carboxylic acid
CID 83068024
(2S,4R)-4-methoxy-1-propan-2-ylpyrrolidine-2-carboxylic acid
CID 53487433
1-(1,1-dioxothian-4-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 63030464

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-4-yl)sulfonyl-4-methoxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(1,1-dioxothian-4-yl)sulfonyl-4-methoxypyrrolidine-2-carboxylic acid (CID 62085649) is 1-(1,1-dioxothian-4-yl)sulfonyl-4-methoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(1,1-dioxothian-4-yl)sulfonyl-4-methoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(1,1-dioxothian-4-yl)sulfonyl-4-methoxypyrrolidine-2-carboxylic acid is COC1CC(C(=O)O)N(S(=O)(=O)C2CCS(=O)(=O)CC2)C1.
What is the InChIKey of 1-(1,1-dioxothian-4-yl)sulfonyl-4-methoxypyrrolidine-2-carboxylic acid?
The InChIKey is NLCZNAOULXGRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO7S2/c1-19-8-6-10(11(13)14)12(7-8)21(17,18)9-2-4-20(15,16)5-3-9/h8-10H,2-7H2,1H3,(H,13,14).
What are the key properties of 1-(1,1-dioxothian-4-yl)sulfonyl-4-methoxypyrrolidine-2-carboxylic acid?
1-(1,1-dioxothian-4-yl)sulfonyl-4-methoxypyrrolidine-2-carboxylic acid has a molecular weight of 341.41 g/mol, XLogP of -0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothian-4-yl)sulfonyl-4-methoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 62085649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).