methyl 3-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]piperidine-1-carboxylate

C13H22N2O5S — CID 110754305

IUPACmethyl 3-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCCC(C(=O)N(C)C2CCS(=O)(=O)C2)C1
InChIInChI=1S/C13H22N2O5S/c1-14(11-5-7-21(18,19)9-11)12(16)10-4-3-6-15(8-10)13(17)20-2/h10-11H,3-9H2,1-2H3
InChIKeyZUBPNGDBOKTOSZ-UHFFFAOYSA-N
MW318.40 g/mol
LogP0.11
Rot. Bonds2

About methyl 3-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]piperidine-1-carboxylate

methyl 3-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]piperidine-1-carboxylate (PubChem CID 110754305) has the molecular formula C13H22N2O5S and a molecular weight of 318.40 g/mol. Its IUPAC name is methyl 3-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]piperidine-1-carboxylate
PubChem CID110754305
Molecular FormulaC13H22N2O5S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Namemethyl 3-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCCC(C(=O)N(C)C2CCS(=O)(=O)C2)C1
InChIInChI=1S/C13H22N2O5S/c1-14(11-5-7-21(18,19)9-11)12(16)10-4-3-6-15(8-10)13(17)20-2/h10-11H,3-9H2,1-2H3
InChIKeyZUBPNGDBOKTOSZ-UHFFFAOYSA-N
XLogP0.11
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[methyl(propan-2-yl)carbamoyl]piperidine-1-carboxylate
CID 86860285
N-(1,1-dioxothiolan-3-yl)-N,3-dimethylpiperidine-1-carboxamide
CID 108989402
methyl 3-acetylpiperidine-1-carboxylate
CID 59841149
N-(1,1-dioxothiolan-3-yl)-N-methylthiane-3-carboxamide
CID 110852968
1-(4-chlorophenyl)sulfonyl-N-(1,1-dioxothiolan-3-yl)-N-methylpiperidine-3-carboxamide
CID 3883409
1-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 110411836
1-(azepan-1-yl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone
CID 109001842
tert-butyl 3-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;ethane
CID 142129006
1-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 113182271
N-(1,1-dioxothiolan-3-yl)-4-(4-formylpiperazine-1-carbonyl)-N-methylcyclohexane-1-carboxamide
CID 109147609
1,3-bis(1,1-dioxothiolan-3-yl)-1,3-dimethylurea
CID 108989373
1-(azepan-1-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propan-1-one
CID 109026751

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of methyl 3-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]piperidine-1-carboxylate (CID 110754305) is methyl 3-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 3-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for methyl 3-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]piperidine-1-carboxylate is COC(=O)N1CCCC(C(=O)N(C)C2CCS(=O)(=O)C2)C1.
What is the InChIKey of methyl 3-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is ZUBPNGDBOKTOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5S/c1-14(11-5-7-21(18,19)9-11)12(16)10-4-3-6-15(8-10)13(17)20-2/h10-11H,3-9H2,1-2H3.
What are the key properties of methyl 3-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]piperidine-1-carboxylate?
methyl 3-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 318.40 g/mol, XLogP of 0.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 110754305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).