methyl 1-[N'-methyl-N-(2-methylcyclopropyl)carbamimidoyl]piperidine-4-carboxylate

C13H23N3O2 — CID 111254125

IUPACmethyl 1-[N'-methyl-N-(2-methylcyclopropyl)carbamimidoyl]piperidine-4-carboxylate
SMILESC/N=C(/NC1CC1C)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C13H23N3O2/c1-9-8-11(9)15-13(14-2)16-6-4-10(5-7-16)12(17)18-3/h9-11H,4-8H2,1-3H3,(H,14,15)
InChIKeyYGXADNFBRALBHI-UHFFFAOYSA-N
MW253.35 g/mol
LogP0.86
Rot. Bonds2

About methyl 1-[N'-methyl-N-(2-methylcyclopropyl)carbamimidoyl]piperidine-4-carboxylate

methyl 1-[N'-methyl-N-(2-methylcyclopropyl)carbamimidoyl]piperidine-4-carboxylate (PubChem CID 111254125) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is methyl 1-[N'-methyl-N-(2-methylcyclopropyl)carbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[N'-methyl-N-(2-methylcyclopropyl)carbamimidoyl]piperidine-4-carboxylate
PubChem CID111254125
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Namemethyl 1-[N'-methyl-N-(2-methylcyclopropyl)carbamimidoyl]piperidine-4-carboxylate
SMILESC/N=C(/NC1CC1C)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C13H23N3O2/c1-9-8-11(9)15-13(14-2)16-6-4-10(5-7-16)12(17)18-3/h9-11H,4-8H2,1-3H3,(H,14,15)
InChIKeyYGXADNFBRALBHI-UHFFFAOYSA-N
XLogP0.86
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 50.86
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 methyl 1-[N'-methyl-N-(2-methylcyclopropyl)carbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[N'-methyl-N-(2-methylcyclopropyl)carbamimidoyl]piperidine-4-carboxylate (CID 111254125) is methyl 1-[N'-methyl-N-(2-methylcyclopropyl)carbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[N'-methyl-N-(2-methylcyclopropyl)carbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[N'-methyl-N-(2-methylcyclopropyl)carbamimidoyl]piperidine-4-carboxylate is C/N=C(/NC1CC1C)N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[N'-methyl-N-(2-methylcyclopropyl)carbamimidoyl]piperidine-4-carboxylate?
The InChIKey is YGXADNFBRALBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-9-8-11(9)15-13(14-2)16-6-4-10(5-7-16)12(17)18-3/h9-11H,4-8H2,1-3H3,(H,14,15).
What are the key properties of methyl 1-[N'-methyl-N-(2-methylcyclopropyl)carbamimidoyl]piperidine-4-carboxylate?
methyl 1-[N'-methyl-N-(2-methylcyclopropyl)carbamimidoyl]piperidine-4-carboxylate has a molecular weight of 253.35 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N'-methyl-N-(2-methylcyclopropyl)carbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111254125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).