1-(1,1-dioxothiane-2-carbonyl)-3-methylpiperidine-3-carboxylic acid

C13H21NO5S — CID 104517586

IUPAC1-(1,1-dioxothiane-2-carbonyl)-3-methylpiperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(C(=O)C2CCCCS2(=O)=O)C1
InChIInChI=1S/C13H21NO5S/c1-13(12(16)17)6-4-7-14(9-13)11(15)10-5-2-3-8-20(10,18)19/h10H,2-9H2,1H3,(H,16,17)
InChIKeyRNMMKUCDIBQBOS-UHFFFAOYSA-N
MW303.38 g/mol
LogP0.67
Rot. Bonds2

About 1-(1,1-dioxothiane-2-carbonyl)-3-methylpiperidine-3-carboxylic acid

1-(1,1-dioxothiane-2-carbonyl)-3-methylpiperidine-3-carboxylic acid (PubChem CID 104517586) has the molecular formula C13H21NO5S and a molecular weight of 303.38 g/mol. Its IUPAC name is 1-(1,1-dioxothiane-2-carbonyl)-3-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1,1-dioxothiane-2-carbonyl)-3-methylpiperidine-3-carboxylic acid
PubChem CID104517586
Molecular FormulaC13H21NO5S
Molecular Weight303.38 g/mol
Exact Mass303.11
IUPAC Name1-(1,1-dioxothiane-2-carbonyl)-3-methylpiperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(C(=O)C2CCCCS2(=O)=O)C1
InChIInChI=1S/C13H21NO5S/c1-13(12(16)17)6-4-7-14(9-13)11(15)10-5-2-3-8-20(10,18)19/h10H,2-9H2,1H3,(H,16,17)
InChIKeyRNMMKUCDIBQBOS-UHFFFAOYSA-N
XLogP0.67
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1,1-dioxothian-2-yl)-piperidin-1-ylmethanone
CID 104520379
(1,1-dioxothian-2-yl)-[4-methyl-4-(methylamino)piperidin-1-yl]methanone
CID 104520828
1-(dimethylcarbamoyl)-3-methylpiperidine-3-carboxylic acid
CID 63136050
3-methyl-1-(2-methylcyclopentanecarbonyl)piperidine-3-carboxylic acid
CID 107175456
1-(1,1-dioxothiolane-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146844
(1,1-dioxothian-2-yl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224949
1-(cyclohexanecarbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55166325
(1,1-dioxothian-2-yl)-(3-methylpiperazin-1-yl)methanone
CID 104517859
1-[(1,1-dioxothiolan-3-yl)carbamoyl]-3-methylpiperidine-3-carboxylic acid
CID 63138272
1-(cyclobutanecarbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63143159
1,4-diazepan-1-yl-(1,1-dioxothian-2-yl)methanone
CID 113421775
3-methyl-1-[(1-methylpiperidin-4-yl)carbamoyl]piperidine-3-carboxylic acid
CID 63135568

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiane-2-carbonyl)-3-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(1,1-dioxothiane-2-carbonyl)-3-methylpiperidine-3-carboxylic acid (CID 104517586) is 1-(1,1-dioxothiane-2-carbonyl)-3-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(1,1-dioxothiane-2-carbonyl)-3-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(1,1-dioxothiane-2-carbonyl)-3-methylpiperidine-3-carboxylic acid is CC1(C(=O)O)CCCN(C(=O)C2CCCCS2(=O)=O)C1.
What is the InChIKey of 1-(1,1-dioxothiane-2-carbonyl)-3-methylpiperidine-3-carboxylic acid?
The InChIKey is RNMMKUCDIBQBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5S/c1-13(12(16)17)6-4-7-14(9-13)11(15)10-5-2-3-8-20(10,18)19/h10H,2-9H2,1H3,(H,16,17).
What are the key properties of 1-(1,1-dioxothiane-2-carbonyl)-3-methylpiperidine-3-carboxylic acid?
1-(1,1-dioxothiane-2-carbonyl)-3-methylpiperidine-3-carboxylic acid has a molecular weight of 303.38 g/mol, XLogP of 0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiane-2-carbonyl)-3-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 104517586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).