ethyl 1-(N'-methylcarbamimidoyl)piperidine-4-carboxylate

C10H19N3O2 — CID 89374633

IUPACethyl 1-(N'-methylcarbamimidoyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(N)=N/C)CC1
InChIInChI=1S/C10H19N3O2/c1-3-15-9(14)8-4-6-13(7-5-8)10(11)12-2/h8H,3-7H2,1-2H3,(H2,11,12)
InChIKeyGCVJLUCMSSYWDN-UHFFFAOYSA-N
MW213.28 g/mol
LogP0.21
Rot. Bonds2

About ethyl 1-(N'-methylcarbamimidoyl)piperidine-4-carboxylate

ethyl 1-(N'-methylcarbamimidoyl)piperidine-4-carboxylate (PubChem CID 89374633) has the molecular formula C10H19N3O2 and a molecular weight of 213.28 g/mol. Its IUPAC name is ethyl 1-(N'-methylcarbamimidoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(N'-methylcarbamimidoyl)piperidine-4-carboxylate
PubChem CID89374633
Molecular FormulaC10H19N3O2
Molecular Weight213.28 g/mol
Exact Mass213.15
IUPAC Nameethyl 1-(N'-methylcarbamimidoyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(N)=N/C)CC1
InChIInChI=1S/C10H19N3O2/c1-3-15-9(14)8-4-6-13(7-5-8)10(11)12-2/h8H,3-7H2,1-2H3,(H2,11,12)
InChIKeyGCVJLUCMSSYWDN-UHFFFAOYSA-N
XLogP0.21
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(N'-methylcarbamimidoyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(N'-methylcarbamimidoyl)piperidine-4-carboxylate (CID 89374633) is ethyl 1-(N'-methylcarbamimidoyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(N'-methylcarbamimidoyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(N'-methylcarbamimidoyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(/C(N)=N/C)CC1.
What is the InChIKey of ethyl 1-(N'-methylcarbamimidoyl)piperidine-4-carboxylate?
The InChIKey is GCVJLUCMSSYWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O2/c1-3-15-9(14)8-4-6-13(7-5-8)10(11)12-2/h8H,3-7H2,1-2H3,(H2,11,12).
What are the key properties of ethyl 1-(N'-methylcarbamimidoyl)piperidine-4-carboxylate?
ethyl 1-(N'-methylcarbamimidoyl)piperidine-4-carboxylate has a molecular weight of 213.28 g/mol, XLogP of 0.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(N'-methylcarbamimidoyl)piperidine-4-carboxylate is sourced from PubChem (CID 89374633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).