diethyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-2,6-dicarboxylate

C19H28N2O7 — CID 67145385

IUPACdiethyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-2,6-dicarboxylate
SMILESCCOC(=O)c1cc(OCCCNC(=O)OC(C)(C)C)cc(C(=O)OCC)n1
InChIInChI=1S/C19H28N2O7/c1-6-25-16(22)14-11-13(12-15(21-14)17(23)26-7-2)27-10-8-9-20-18(24)28-19(3,4)5/h11-12H,6-10H2,1-5H3,(H,20,24)
InChIKeyFGDHWRMGKPKCJB-UHFFFAOYSA-N
MW396.44 g/mol
LogP2.73
Rot. Bonds9

About diethyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-2,6-dicarboxylate

diethyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-2,6-dicarboxylate (PubChem CID 67145385) has the molecular formula C19H28N2O7 and a molecular weight of 396.44 g/mol. Its IUPAC name is diethyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-2,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-2,6-dicarboxylate
PubChem CID67145385
Molecular FormulaC19H28N2O7
Molecular Weight396.44 g/mol
Exact Mass396.19
IUPAC Namediethyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-2,6-dicarboxylate
SMILESCCOC(=O)c1cc(OCCCNC(=O)OC(C)(C)C)cc(C(=O)OCC)n1
InChIInChI=1S/C19H28N2O7/c1-6-25-16(22)14-11-13(12-15(21-14)17(23)26-7-2)27-10-8-9-20-18(24)28-19(3,4)5/h11-12H,6-10H2,1-5H3,(H,20,24)
InChIKeyFGDHWRMGKPKCJB-UHFFFAOYSA-N
XLogP2.73
TPSA113.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl]carbamate;diethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]pyridine-2,6-dicarboxylate
CID 157310540
ethyl 6-formyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]pyridine-2-carboxylate
CID 143515855
diethyl 4-ethoxypyridine-2,6-dicarboxylate
CID 46708188
diethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3,5-dicarboxylate
CID 67968131
dimethyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzene-1,3-dicarboxylate
CID 58604122
ethyl 5-acetyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3-carboxylate
CID 171616214
tert-butyl N-[3-(2,4,6-trichloropyrimidin-5-yl)oxypropyl]carbamate
CID 176915180
2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid
CID 70846052
ethyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,2-oxazole-3-carboxylate
CID 10588096
methyl 3,5-bis[3-[[3,5-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]amino]propoxy]benzoate;molecular hydrogen
CID 142065035
tert-butyl N-(3-ethoxypropyl)carbamate
CID 63787963
methyl 5-amino-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-2-carboxylate
CID 135136562

Frequently Asked Questions

What is the IUPAC name of diethyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-2,6-dicarboxylate?
The IUPAC name of diethyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-2,6-dicarboxylate (CID 67145385) is diethyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-2,6-dicarboxylate.
What is the SMILES notation for diethyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-2,6-dicarboxylate?
The canonical SMILES for diethyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-2,6-dicarboxylate is CCOC(=O)c1cc(OCCCNC(=O)OC(C)(C)C)cc(C(=O)OCC)n1.
What is the InChIKey of diethyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-2,6-dicarboxylate?
The InChIKey is FGDHWRMGKPKCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O7/c1-6-25-16(22)14-11-13(12-15(21-14)17(23)26-7-2)27-10-8-9-20-18(24)28-19(3,4)5/h11-12H,6-10H2,1-5H3,(H,20,24).
What are the key properties of diethyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-2,6-dicarboxylate?
diethyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-2,6-dicarboxylate has a molecular weight of 396.44 g/mol, XLogP of 2.73, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-2,6-dicarboxylate is sourced from PubChem (CID 67145385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).