ethyl 1-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)piperidine-4-carboxylate;hydroiodide

C20H34IN3O3 — CID 109391543

IUPACethyl 1-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)piperidine-4-carboxylate;hydroiodide
SMILESCC/N=C(/NC1C2CCOC2C12CCC2)N1CCC(C(=O)OCC)CC1.I
InChIInChI=1S/C20H33N3O3.HI/c1-3-21-19(23-11-6-14(7-12-23)18(24)25-4-2)22-16-15-8-13-26-17(15)20(16)9-5-10-20;/h14-17H,3-13H2,1-2H3,(H,21,22);1H
InChIKeyFNLWTEFTUIFRCW-UHFFFAOYSA-N
MW491.41 g/mol
LogP2.80
Rot. Bonds4

About ethyl 1-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)piperidine-4-carboxylate;hydroiodide

ethyl 1-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)piperidine-4-carboxylate;hydroiodide (PubChem CID 109391543) has the molecular formula C20H34IN3O3 and a molecular weight of 491.41 g/mol. Its IUPAC name is ethyl 1-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)piperidine-4-carboxylate;hydroiodide
PubChem CID109391543
Molecular FormulaC20H34IN3O3
Molecular Weight491.41 g/mol
Exact Mass491.16
IUPAC Nameethyl 1-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)piperidine-4-carboxylate;hydroiodide
SMILESCC/N=C(/NC1C2CCOC2C12CCC2)N1CCC(C(=O)OCC)CC1.I
InChIInChI=1S/C20H33N3O3.HI/c1-3-21-19(23-11-6-14(7-12-23)18(24)25-4-2)22-16-15-8-13-26-17(15)20(16)9-5-10-20;/h14-17H,3-13H2,1-2H3,(H,21,22);1H
InChIKeyFNLWTEFTUIFRCW-UHFFFAOYSA-N
XLogP2.80
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.41
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-ethyl-4-(morpholine-4-carbonyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperidine-1-carboximidamide
CID 109402621
methyl 1-(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)piperidine-4-carboxylate;hydroiodide
CID 109401886
ethyl 4-(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)piperazine-1-carboxylate
CID 109391564
tert-butyl N-[1-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)pyrrolidin-3-yl]carbamate;hydroiodide
CID 109395031
N'-ethyl-4-(oxolane-2-carbonyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide
CID 109402201
2-[4-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)piperazin-1-yl]-N-propan-2-ylacetamide
CID 109392636
N'-ethyl-4-(furan-2-carbonyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpiperazine-1-carboximidamide;hydroiodide
CID 109391587
2-[4-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 109392974
N'-ethyl-4-(furan-2-carbonyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpiperazine-1-carboximidamide
CID 109391588
ethyl 1-[N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 119161217
methyl 1-[N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 119161277
ethyl 1-[N-(2,2-dimethylcyclopropyl)-N'-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 119130245

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)piperidine-4-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)piperidine-4-carboxylate;hydroiodide (CID 109391543) is ethyl 1-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)piperidine-4-carboxylate;hydroiodide is CC/N=C(/NC1C2CCOC2C12CCC2)N1CCC(C(=O)OCC)CC1.I.
What is the InChIKey of ethyl 1-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)piperidine-4-carboxylate;hydroiodide?
The InChIKey is FNLWTEFTUIFRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O3.HI/c1-3-21-19(23-11-6-14(7-12-23)18(24)25-4-2)22-16-15-8-13-26-17(15)20(16)9-5-10-20;/h14-17H,3-13H2,1-2H3,(H,21,22);1H.
What are the key properties of ethyl 1-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)piperidine-4-carboxylate;hydroiodide?
ethyl 1-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)piperidine-4-carboxylate;hydroiodide has a molecular weight of 491.41 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 109391543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).