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

C18H30N4O3 — CID 109391564

IUPACethyl 4-(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C(=N\C)NC2C3CCOC3C23CCC3)CC1
InChIInChI=1S/C18H30N4O3/c1-3-24-17(23)22-10-8-21(9-11-22)16(19-2)20-14-13-5-12-25-15(13)18(14)6-4-7-18/h13-15H,3-12H2,1-2H3,(H,19,20)
InChIKeyDWTWUNKEIFJQHD-UHFFFAOYSA-N
MW350.46 g/mol
LogP1.29
Rot. Bonds2

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

ethyl 4-(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)piperazine-1-carboxylate (PubChem CID 109391564) has the molecular formula C18H30N4O3 and a molecular weight of 350.46 g/mol. Its IUPAC name is ethyl 4-(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)piperazine-1-carboxylate
PubChem CID109391564
Molecular FormulaC18H30N4O3
Molecular Weight350.46 g/mol
Exact Mass350.23
IUPAC Nameethyl 4-(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C(=N\C)NC2C3CCOC3C23CCC3)CC1
InChIInChI=1S/C18H30N4O3/c1-3-24-17(23)22-10-8-21(9-11-22)16(19-2)20-14-13-5-12-25-15(13)18(14)6-4-7-18/h13-15H,3-12H2,1-2H3,(H,19,20)
InChIKeyDWTWUNKEIFJQHD-UHFFFAOYSA-N
XLogP1.29
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 51.29
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'}

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Related Compounds

N',3,3-trimethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpyrrolidine-1-carboximidamide
CID 109395325
N',3,3-trimethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 109395324
N-cyclopropyl-2-[4-(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)piperazin-1-yl]acetamide;hydroiodide
CID 109403058
ethyl 1-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)piperidine-4-carboxylate;hydroiodide
CID 109391543
methyl 1-(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)piperidine-4-carboxylate;hydroiodide
CID 109401886
N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442382
N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-2-azaspiro[4.4]nonane-2-carboximidamide
CID 109395303
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
4-(furan-2-carbonyl)-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide
CID 109401348
ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 110036429
N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 109405876
ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110036428

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)piperazine-1-carboxylate (CID 109391564) is ethyl 4-(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(/C(=N\C)NC2C3CCOC3C23CCC3)CC1.
What is the InChIKey of ethyl 4-(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)piperazine-1-carboxylate?
The InChIKey is DWTWUNKEIFJQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O3/c1-3-24-17(23)22-10-8-21(9-11-22)16(19-2)20-14-13-5-12-25-15(13)18(14)6-4-7-18/h13-15H,3-12H2,1-2H3,(H,19,20).
What are the key properties of ethyl 4-(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)piperazine-1-carboxylate?
ethyl 4-(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)piperazine-1-carboxylate has a molecular weight of 350.46 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)piperazine-1-carboxylate is sourced from PubChem (CID 109391564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).