methyl 5-[(4-azatricyclo[4.3.1.13,8]undecane-4-carbonylamino)methyl]-2-methylfuran-3-carboxylate

C19H26N2O4 — CID 56800041

IUPACmethyl 5-[(4-azatricyclo[4.3.1.13,8]undecane-4-carbonylamino)methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CNC(=O)N2CC3CC4CC(C3)CC2C4)oc1C
InChIInChI=1S/C19H26N2O4/c1-11-17(18(22)24-2)8-16(25-11)9-20-19(23)21-10-14-4-12-3-13(5-14)7-15(21)6-12/h8,12-15H,3-7,9-10H2,1-2H3,(H,20,23)
InChIKeyYLIQCYAGULCOEK-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.09
Rot. Bonds3

About methyl 5-[(4-azatricyclo[4.3.1.13,8]undecane-4-carbonylamino)methyl]-2-methylfuran-3-carboxylate

methyl 5-[(4-azatricyclo[4.3.1.13,8]undecane-4-carbonylamino)methyl]-2-methylfuran-3-carboxylate (PubChem CID 56800041) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is methyl 5-[(4-azatricyclo[4.3.1.13,8]undecane-4-carbonylamino)methyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-azatricyclo[4.3.1.13,8]undecane-4-carbonylamino)methyl]-2-methylfuran-3-carboxylate
PubChem CID56800041
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Namemethyl 5-[(4-azatricyclo[4.3.1.13,8]undecane-4-carbonylamino)methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CNC(=O)N2CC3CC4CC(C3)CC2C4)oc1C
InChIInChI=1S/C19H26N2O4/c1-11-17(18(22)24-2)8-16(25-11)9-20-19(23)21-10-14-4-12-3-13(5-14)7-15(21)6-12/h8,12-15H,3-7,9-10H2,1-2H3,(H,20,23)
InChIKeyYLIQCYAGULCOEK-UHFFFAOYSA-N
XLogP3.09
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 5-[(4-azatricyclo[4.3.1.13,8]undecane-4-carbonylamino)methyl]-2-methylfuran-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-azatricyclo[4.3.1.13,8]undecane-4-carbonylamino)methyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[(4-azatricyclo[4.3.1.13,8]undecane-4-carbonylamino)methyl]-2-methylfuran-3-carboxylate (CID 56800041) is methyl 5-[(4-azatricyclo[4.3.1.13,8]undecane-4-carbonylamino)methyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[(4-azatricyclo[4.3.1.13,8]undecane-4-carbonylamino)methyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[(4-azatricyclo[4.3.1.13,8]undecane-4-carbonylamino)methyl]-2-methylfuran-3-carboxylate is COC(=O)c1cc(CNC(=O)N2CC3CC4CC(C3)CC2C4)oc1C.
What is the InChIKey of methyl 5-[(4-azatricyclo[4.3.1.13,8]undecane-4-carbonylamino)methyl]-2-methylfuran-3-carboxylate?
The InChIKey is YLIQCYAGULCOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-11-17(18(22)24-2)8-16(25-11)9-20-19(23)21-10-14-4-12-3-13(5-14)7-15(21)6-12/h8,12-15H,3-7,9-10H2,1-2H3,(H,20,23).
What are the key properties of methyl 5-[(4-azatricyclo[4.3.1.13,8]undecane-4-carbonylamino)methyl]-2-methylfuran-3-carboxylate?
methyl 5-[(4-azatricyclo[4.3.1.13,8]undecane-4-carbonylamino)methyl]-2-methylfuran-3-carboxylate has a molecular weight of 346.43 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-azatricyclo[4.3.1.13,8]undecane-4-carbonylamino)methyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 56800041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).