diethyl 2-(2-ethylhexoxycarbonylamino)-5-methylfuran-3,4-dicarboxylate

C20H31NO7 — CID 108739457

IUPACdiethyl 2-(2-ethylhexoxycarbonylamino)-5-methylfuran-3,4-dicarboxylate
SMILESCCCCC(CC)COC(=O)Nc1oc(C)c(C(=O)OCC)c1C(=O)OCC
InChIInChI=1S/C20H31NO7/c1-6-10-11-14(7-2)12-27-20(24)21-17-16(19(23)26-9-4)15(13(5)28-17)18(22)25-8-3/h14H,6-12H2,1-5H3,(H,21,24)
InChIKeyUJYJMPSAQFZYJV-UHFFFAOYSA-N
MW397.47 g/mol
LogP4.71
Rot. Bonds11

About diethyl 2-(2-ethylhexoxycarbonylamino)-5-methylfuran-3,4-dicarboxylate

diethyl 2-(2-ethylhexoxycarbonylamino)-5-methylfuran-3,4-dicarboxylate (PubChem CID 108739457) has the molecular formula C20H31NO7 and a molecular weight of 397.47 g/mol. Its IUPAC name is diethyl 2-(2-ethylhexoxycarbonylamino)-5-methylfuran-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-(2-ethylhexoxycarbonylamino)-5-methylfuran-3,4-dicarboxylate
PubChem CID108739457
Molecular FormulaC20H31NO7
Molecular Weight397.47 g/mol
Exact Mass397.21
IUPAC Namediethyl 2-(2-ethylhexoxycarbonylamino)-5-methylfuran-3,4-dicarboxylate
SMILESCCCCC(CC)COC(=O)Nc1oc(C)c(C(=O)OCC)c1C(=O)OCC
InChIInChI=1S/C20H31NO7/c1-6-10-11-14(7-2)12-27-20(24)21-17-16(19(23)26-9-4)15(13(5)28-17)18(22)25-8-3/h14H,6-12H2,1-5H3,(H,21,24)
InChIKeyUJYJMPSAQFZYJV-UHFFFAOYSA-N
XLogP4.71
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-methyl-5-(prop-2-enoxycarbonylamino)furan-3,4-dicarboxylate
CID 108739449
diethyl 2-acetamido-5-methylfuran-3,4-dicarboxylate
CID 108739453
4-O,5-O-diethyl 1-O,2-O-bis(2-ethylhexyl) benzene-1,2,4,5-tetracarboxylate
CID 50905906
bis[(2S)-2-ethylhexyl] furan-2,5-dicarboxylate
CID 137368086
diethyl 2-methyl-5-[(2,2,2-trichloroacetyl)amino]furan-3,4-dicarboxylate
CID 108739417
ethyl 2-ethylhexyl carbonate
CID 54194012
ethyl 4-acetyl-2-(2-bromopropanoylamino)-5-methylfuran-3-carboxylate
CID 108763504
diethyl 2-[(2-cyanoacetyl)amino]-5-methylfuran-3,4-dicarboxylate
CID 108762117
sodium;2-ethylhexyl N-(2-ethylhexyl)carbamate;hydride
CID 175143259
2-ethylhexyl N-ethenylcarbamate
CID 21260803
2-ethylhexyl 2-methylbutanoate
CID 3023949
[(2R)-2-ethylhexyl] N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate
CID 163144490

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-ethylhexoxycarbonylamino)-5-methylfuran-3,4-dicarboxylate?
The IUPAC name of diethyl 2-(2-ethylhexoxycarbonylamino)-5-methylfuran-3,4-dicarboxylate (CID 108739457) is diethyl 2-(2-ethylhexoxycarbonylamino)-5-methylfuran-3,4-dicarboxylate.
What is the SMILES notation for diethyl 2-(2-ethylhexoxycarbonylamino)-5-methylfuran-3,4-dicarboxylate?
The canonical SMILES for diethyl 2-(2-ethylhexoxycarbonylamino)-5-methylfuran-3,4-dicarboxylate is CCCCC(CC)COC(=O)Nc1oc(C)c(C(=O)OCC)c1C(=O)OCC.
What is the InChIKey of diethyl 2-(2-ethylhexoxycarbonylamino)-5-methylfuran-3,4-dicarboxylate?
The InChIKey is UJYJMPSAQFZYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO7/c1-6-10-11-14(7-2)12-27-20(24)21-17-16(19(23)26-9-4)15(13(5)28-17)18(22)25-8-3/h14H,6-12H2,1-5H3,(H,21,24).
What are the key properties of diethyl 2-(2-ethylhexoxycarbonylamino)-5-methylfuran-3,4-dicarboxylate?
diethyl 2-(2-ethylhexoxycarbonylamino)-5-methylfuran-3,4-dicarboxylate has a molecular weight of 397.47 g/mol, XLogP of 4.71, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-ethylhexoxycarbonylamino)-5-methylfuran-3,4-dicarboxylate is sourced from PubChem (CID 108739457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).