methyl 1-[N'-[(1,1-dioxothiolan-3-yl)methyl]-N-propan-2-ylcarbamimidoyl]piperidine-4-carboxylate

C16H29N3O4S — CID 119139929

IUPACmethyl 1-[N'-[(1,1-dioxothiolan-3-yl)methyl]-N-propan-2-ylcarbamimidoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(/C(=N/CC2CCS(=O)(=O)C2)NC(C)C)CC1
InChIInChI=1S/C16H29N3O4S/c1-12(2)18-16(17-10-13-6-9-24(21,22)11-13)19-7-4-14(5-8-19)15(20)23-3/h12-14H,4-11H2,1-3H3,(H,17,18)
InChIKeyZNLVDVJWLAAKCL-UHFFFAOYSA-N
MW359.49 g/mol
LogP0.66
Rot. Bonds4

About methyl 1-[N'-[(1,1-dioxothiolan-3-yl)methyl]-N-propan-2-ylcarbamimidoyl]piperidine-4-carboxylate

methyl 1-[N'-[(1,1-dioxothiolan-3-yl)methyl]-N-propan-2-ylcarbamimidoyl]piperidine-4-carboxylate (PubChem CID 119139929) has the molecular formula C16H29N3O4S and a molecular weight of 359.49 g/mol. Its IUPAC name is methyl 1-[N'-[(1,1-dioxothiolan-3-yl)methyl]-N-propan-2-ylcarbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[N'-[(1,1-dioxothiolan-3-yl)methyl]-N-propan-2-ylcarbamimidoyl]piperidine-4-carboxylate
PubChem CID119139929
Molecular FormulaC16H29N3O4S
Molecular Weight359.49 g/mol
Exact Mass359.19
IUPAC Namemethyl 1-[N'-[(1,1-dioxothiolan-3-yl)methyl]-N-propan-2-ylcarbamimidoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(/C(=N/CC2CCS(=O)(=O)C2)NC(C)C)CC1
InChIInChI=1S/C16H29N3O4S/c1-12(2)18-16(17-10-13-6-9-24(21,22)11-13)19-7-4-14(5-8-19)15(20)23-3/h12-14H,4-11H2,1-3H3,(H,17,18)
InChIKeyZNLVDVJWLAAKCL-UHFFFAOYSA-N
XLogP0.66
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-4-(2-methylpropanoyl)piperazine-1-carboximidamide;hydroiodide
CID 119132417
N'-[(1,1-dioxothiolan-3-yl)methyl]-4-phenyl-N-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
CID 119139932
N'-[(1,1-dioxothiolan-3-yl)methyl]-4-(2-methylpropanoyl)-N-prop-2-enylpiperazine-1-carboximidamide
CID 119132430
N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111144109
methyl 1-[N'-[(1-cyclopropylpyrrolidin-3-yl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252670
2-(1,1-dioxothiolan-3-yl)-N-propan-2-ylacetamide
CID 171049196
N'-[(1,1-dioxothiolan-3-yl)methyl]-3-methyl-N-prop-2-enylpiperidine-1-carboximidamide;hydroiodide
CID 119130079
methyl 1-[N-ethyl-N'-(3-hydroxy-2-methylpropyl)carbamimidoyl]piperidine-4-carboxylate
CID 111255337
methyl 1-[N-ethyl-N'-[(1-ethylpyrrolidin-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111253197
N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide
CID 111731973
methyl 1-[N'-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]piperidine-4-carboxylate
CID 119131162
methyl 1-[N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111255259

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N'-[(1,1-dioxothiolan-3-yl)methyl]-N-propan-2-ylcarbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[N'-[(1,1-dioxothiolan-3-yl)methyl]-N-propan-2-ylcarbamimidoyl]piperidine-4-carboxylate (CID 119139929) is methyl 1-[N'-[(1,1-dioxothiolan-3-yl)methyl]-N-propan-2-ylcarbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[N'-[(1,1-dioxothiolan-3-yl)methyl]-N-propan-2-ylcarbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[N'-[(1,1-dioxothiolan-3-yl)methyl]-N-propan-2-ylcarbamimidoyl]piperidine-4-carboxylate is COC(=O)C1CCN(/C(=N/CC2CCS(=O)(=O)C2)NC(C)C)CC1.
What is the InChIKey of methyl 1-[N'-[(1,1-dioxothiolan-3-yl)methyl]-N-propan-2-ylcarbamimidoyl]piperidine-4-carboxylate?
The InChIKey is ZNLVDVJWLAAKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O4S/c1-12(2)18-16(17-10-13-6-9-24(21,22)11-13)19-7-4-14(5-8-19)15(20)23-3/h12-14H,4-11H2,1-3H3,(H,17,18).
What are the key properties of methyl 1-[N'-[(1,1-dioxothiolan-3-yl)methyl]-N-propan-2-ylcarbamimidoyl]piperidine-4-carboxylate?
methyl 1-[N'-[(1,1-dioxothiolan-3-yl)methyl]-N-propan-2-ylcarbamimidoyl]piperidine-4-carboxylate has a molecular weight of 359.49 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N'-[(1,1-dioxothiolan-3-yl)methyl]-N-propan-2-ylcarbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 119139929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).