1-(1,1-dioxothian-4-yl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid

C11H19NO6S2 — CID 63721041

IUPAC1-(1,1-dioxothian-4-yl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(S(=O)(=O)C2CCS(=O)(=O)CC2)CC1C(=O)O
InChIInChI=1S/C11H19NO6S2/c1-8-6-12(7-10(8)11(13)14)20(17,18)9-2-4-19(15,16)5-3-9/h8-10H,2-7H2,1H3,(H,13,14)
InChIKeyMSHGOKDFOMACNX-UHFFFAOYSA-N
MW325.41 g/mol
LogP-0.45
Rot. Bonds3

About 1-(1,1-dioxothian-4-yl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid

1-(1,1-dioxothian-4-yl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 63721041) has the molecular formula C11H19NO6S2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 1-(1,1-dioxothian-4-yl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1,1-dioxothian-4-yl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
PubChem CID63721041
Molecular FormulaC11H19NO6S2
Molecular Weight325.41 g/mol
Exact Mass325.07
IUPAC Name1-(1,1-dioxothian-4-yl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(S(=O)(=O)C2CCS(=O)(=O)CC2)CC1C(=O)O
InChIInChI=1S/C11H19NO6S2/c1-8-6-12(7-10(8)11(13)14)20(17,18)9-2-4-19(15,16)5-3-9/h8-10H,2-7H2,1H3,(H,13,14)
InChIKeyMSHGOKDFOMACNX-UHFFFAOYSA-N
XLogP-0.45
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,1-Dioxothian-4-yl)-3-fluoropyrrolidine-3-carboxylic acid
CID 115049351
(3S,4S)-1-(4-fluorobutylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 122103735
1-Butylsulfonylpyrrolidine-3-carboxylic acid
CID 22322752
1-Propan-2-ylsulfonylpyrrolidine-3-carboxylic acid
CID 63032886
1-(3-Methylbutylsulfonyl)pyrrolidine-3-carboxylic acid
CID 63856591
(3R)-1-propan-2-ylsulfonylpyrrolidine-3-carboxylic acid
CID 94917925
1-Butylsulfonylpyrrolidine-3-carboxylic acid;ethane
CID 169177304
[4-(3-Carboxypropylsulfonylmethyl)-1,1-dimethylpyrrolidin-1-ium-3-yl]methanesulfonate
CID 177703726
8,8-Dioxo-8lambda6-thia-5-azoniaspiro[4.5]decane-3-carboxylic acid
CID 24846637
1-(1,1-Dioxothiolan-3-yl)sulfonylpiperidine-4-carboxylic acid
CID 43169510
1-Cyclohexylsulfonylpyrrolidine-3-carboxylic acid
CID 55150630
3-Ethyl-1-(2-methylsulfonylethylsulfonyl)pyrrolidine-3-carboxylic acid
CID 55173499

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-4-yl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(1,1-dioxothian-4-yl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid (CID 63721041) is 1-(1,1-dioxothian-4-yl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(1,1-dioxothian-4-yl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(1,1-dioxothian-4-yl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid is CC1CN(S(=O)(=O)C2CCS(=O)(=O)CC2)CC1C(=O)O.
What is the InChIKey of 1-(1,1-dioxothian-4-yl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is MSHGOKDFOMACNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO6S2/c1-8-6-12(7-10(8)11(13)14)20(17,18)9-2-4-19(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-methylpyrrolidine-3-carboxylic acid?
1-(1,1-dioxothian-4-yl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 325.41 g/mol, XLogP of -0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothian-4-yl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63721041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).