methyl 4-[methyl-(5-methylfuran-2-yl)amino]cyclohexane-1-carboxylate

C14H21NO3 — CID 115149255

IUPACmethyl 4-[methyl-(5-methylfuran-2-yl)amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(N(C)c2ccc(C)o2)CC1
InChIInChI=1S/C14H21NO3/c1-10-4-9-13(18-10)15(2)12-7-5-11(6-8-12)14(16)17-3/h4,9,11-12H,5-8H2,1-3H3
InChIKeyZVIJMIGVXLUNTK-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.76
Rot. Bonds3

About methyl 4-[methyl-(5-methylfuran-2-yl)amino]cyclohexane-1-carboxylate

methyl 4-[methyl-(5-methylfuran-2-yl)amino]cyclohexane-1-carboxylate (PubChem CID 115149255) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is methyl 4-[methyl-(5-methylfuran-2-yl)amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[methyl-(5-methylfuran-2-yl)amino]cyclohexane-1-carboxylate
PubChem CID115149255
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Namemethyl 4-[methyl-(5-methylfuran-2-yl)amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(N(C)c2ccc(C)o2)CC1
InChIInChI=1S/C14H21NO3/c1-10-4-9-13(18-10)15(2)12-7-5-11(6-8-12)14(16)17-3/h4,9,11-12H,5-8H2,1-3H3
InChIKeyZVIJMIGVXLUNTK-UHFFFAOYSA-N
XLogP2.76
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[methyl-(5-methylfuran-2-yl)amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[methyl-(5-methylfuran-2-yl)amino]cyclohexane-1-carboxylate (CID 115149255) is methyl 4-[methyl-(5-methylfuran-2-yl)amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[methyl-(5-methylfuran-2-yl)amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[methyl-(5-methylfuran-2-yl)amino]cyclohexane-1-carboxylate is COC(=O)C1CCC(N(C)c2ccc(C)o2)CC1.
What is the InChIKey of methyl 4-[methyl-(5-methylfuran-2-yl)amino]cyclohexane-1-carboxylate?
The InChIKey is ZVIJMIGVXLUNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-10-4-9-13(18-10)15(2)12-7-5-11(6-8-12)14(16)17-3/h4,9,11-12H,5-8H2,1-3H3.
What are the key properties of methyl 4-[methyl-(5-methylfuran-2-yl)amino]cyclohexane-1-carboxylate?
methyl 4-[methyl-(5-methylfuran-2-yl)amino]cyclohexane-1-carboxylate has a molecular weight of 251.33 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[methyl-(5-methylfuran-2-yl)amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 115149255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).