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

C10H17NO6S2 — CID 63721040

IUPAC1-(1,1-dioxothiolan-3-yl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(S(=O)(=O)C2CCS(=O)(=O)C2)CC1C(=O)O
InChIInChI=1S/C10H17NO6S2/c1-7-4-11(5-9(7)10(12)13)19(16,17)8-2-3-18(14,15)6-8/h7-9H,2-6H2,1H3,(H,12,13)
InChIKeyZIMOSWDDAYXGRA-UHFFFAOYSA-N
MW311.38 g/mol
LogP-0.84
Rot. Bonds3

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

1-(1,1-dioxothiolan-3-yl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 63721040) has the molecular formula C10H17NO6S2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
PubChem CID63721040
Molecular FormulaC10H17NO6S2
Molecular Weight311.38 g/mol
Exact Mass311.05
IUPAC Name1-(1,1-dioxothiolan-3-yl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(S(=O)(=O)C2CCS(=O)(=O)C2)CC1C(=O)O
InChIInChI=1S/C10H17NO6S2/c1-7-4-11(5-9(7)10(12)13)19(16,17)8-2-3-18(14,15)6-8/h7-9H,2-6H2,1H3,(H,12,13)
InChIKeyZIMOSWDDAYXGRA-UHFFFAOYSA-N
XLogP-0.84
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 5-0.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4S)-1-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950920
(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
[4-(2-Carboxyethylsulfonylmethyl)-1,1-dimethylpyrrolidin-1-ium-3-yl]methanesulfonate
CID 177724999
1-(3-Methoxy-3-oxopropyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 55226504
3-Methyl-1-(3-methylbutylsulfonyl)pyrrolidine-3-carboxylic acid
CID 55261494
1-(1,1-Dioxothian-4-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 63030464

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid (CID 63721040) is 1-(1,1-dioxothiolan-3-yl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid is CC1CN(S(=O)(=O)C2CCS(=O)(=O)C2)CC1C(=O)O.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is ZIMOSWDDAYXGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO6S2/c1-7-4-11(5-9(7)10(12)13)19(16,17)8-2-3-18(14,15)6-8/h7-9H,2-6H2,1H3,(H,12,13).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
1-(1,1-dioxothiolan-3-yl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 311.38 g/mol, XLogP of -0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63721040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).