1-(1,1-dioxothiolan-3-yl)sulfonyl-2-methylpiperidine-4-carboxylic acid

C11H19NO6S2 — CID 106742382

IUPAC1-(1,1-dioxothiolan-3-yl)sulfonyl-2-methylpiperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1S(=O)(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H19NO6S2/c1-8-6-9(11(13)14)2-4-12(8)20(17,18)10-3-5-19(15,16)7-10/h8-10H,2-7H2,1H3,(H,13,14)
InChIKeyUTCIREUPKRSWIX-UHFFFAOYSA-N
MW325.41 g/mol
LogP-0.31
Rot. Bonds3

About 1-(1,1-dioxothiolan-3-yl)sulfonyl-2-methylpiperidine-4-carboxylic acid

1-(1,1-dioxothiolan-3-yl)sulfonyl-2-methylpiperidine-4-carboxylic acid (PubChem CID 106742382) has the molecular formula C11H19NO6S2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)sulfonyl-2-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)sulfonyl-2-methylpiperidine-4-carboxylic acid
PubChem CID106742382
Molecular FormulaC11H19NO6S2
Molecular Weight325.41 g/mol
Exact Mass325.07
IUPAC Name1-(1,1-dioxothiolan-3-yl)sulfonyl-2-methylpiperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1S(=O)(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H19NO6S2/c1-8-6-9(11(13)14)2-4-12(8)20(17,18)10-3-5-19(15,16)7-10/h8-10H,2-7H2,1H3,(H,13,14)
InChIKeyUTCIREUPKRSWIX-UHFFFAOYSA-N
XLogP-0.31
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 ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-cyclopentylsulfonyl-2-methylpiperidine-4-carboxylic acid
CID 106742365
2-methyl-1-propan-2-ylsulfonylpiperidine-4-carboxylic acid
CID 106742411
3-(2-methylpiperazin-1-yl)sulfonylthiolane 1,1-dioxide
CID 62672783
2-methyl-1-(2-methylpropylsulfonyl)piperidine-4-carboxylic acid
CID 106742454
ethyl 1-(1,1-dioxothiolan-3-yl)sulfonylpiperidine-2-carboxylate
CID 115539005
1-(1,1-dioxothian-4-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 63030464
(2S)-1-(1,1-dioxothian-4-yl)sulfonylpiperidine-2-carboxylic acid
CID 66263114
2-(1,1-dioxothiolan-3-yl)sulfonylpropanoic acid
CID 61057238
3-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl)sulfonyl]thiolane 1,1-dioxide
CID 43598019
4-[(1,1-dioxothiolan-3-yl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 60807922
1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-2-methylpiperidine-4-carboxylic acid
CID 106742367
2-(1,1-dioxothiolan-3-yl)sulfonyl-2-methylpropanoic acid
CID 81227757

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)sulfonyl-2-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)sulfonyl-2-methylpiperidine-4-carboxylic acid (CID 106742382) is 1-(1,1-dioxothiolan-3-yl)sulfonyl-2-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)sulfonyl-2-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)sulfonyl-2-methylpiperidine-4-carboxylic acid is CC1CC(C(=O)O)CCN1S(=O)(=O)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)sulfonyl-2-methylpiperidine-4-carboxylic acid?
The InChIKey is UTCIREUPKRSWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO6S2/c1-8-6-9(11(13)14)2-4-12(8)20(17,18)10-3-5-19(15,16)7-10/h8-10H,2-7H2,1H3,(H,13,14).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)sulfonyl-2-methylpiperidine-4-carboxylic acid?
1-(1,1-dioxothiolan-3-yl)sulfonyl-2-methylpiperidine-4-carboxylic acid has a molecular weight of 325.41 g/mol, XLogP of -0.31, 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-2-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 106742382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).