ethyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazole-2-carboxylate

C16H25N3O6 — CID 178080165

IUPACethyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazole-2-carboxylate
SMILESCCOC(=O)c1nccn1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H25N3O6/c1-8-23-12(20)11-17-9-10-18(11)19(13(21)24-15(2,3)4)14(22)25-16(5,6)7/h9-10H,8H2,1-7H3
InChIKeyDAUYGLUSOMIOBZ-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.87
Rot. Bonds3

About ethyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazole-2-carboxylate

ethyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazole-2-carboxylate (PubChem CID 178080165) has the molecular formula C16H25N3O6 and a molecular weight of 355.39 g/mol. Its IUPAC name is ethyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazole-2-carboxylate
PubChem CID178080165
Molecular FormulaC16H25N3O6
Molecular Weight355.39 g/mol
Exact Mass355.17
IUPAC Nameethyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazole-2-carboxylate
SMILESCCOC(=O)c1nccn1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H25N3O6/c1-8-23-12(20)11-17-9-10-18(11)19(13(21)24-15(2,3)4)14(22)25-16(5,6)7/h9-10H,8H2,1-7H3
InChIKeyDAUYGLUSOMIOBZ-UHFFFAOYSA-N
XLogP2.87
TPSA99.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-tert-butylimidazole-2-carboxylate
CID 132990489
diethyl imidazole-1,2-dicarboxylate
CID 23185165
ethyl 1-(methylsulfonylmethyl)imidazole-2-carboxylate
CID 151215685
ethyl 1-(1-amino-2,2,2-trifluoroethyl)imidazole-2-carboxylate
CID 177061168
ethyl 1-(azetidin-3-yl)imidazole-2-carboxylate
CID 150211347
ethyl 1-[[4-[(dimethylamino)methyl]phenyl]methyl]imidazole-2-carboxylate
CID 166619240
ethyl 1-[(2R)-2-amino-2-(3-bromophenyl)propyl]imidazole-2-carboxylate
CID 67984527
ethyl 3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate
CID 14801951
ethyl (Z)-3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]imidazol-2-yl]prop-2-enoate
CID 155456628
ethyl 6-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-bromopyridine-2-carboxylate
CID 59362674
tert-butyl N-methyl-N-[2-[1-(1-methylimidazol-2-yl)ethylamino]ethyl]carbamate
CID 103913871
4-O-tert-butyl 2-O-ethyl 3H-pyrrole-2,4-dicarboxylate
CID 58278635

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazole-2-carboxylate?
The IUPAC name of ethyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazole-2-carboxylate (CID 178080165) is ethyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazole-2-carboxylate.
What is the SMILES notation for ethyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazole-2-carboxylate?
The canonical SMILES for ethyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazole-2-carboxylate is CCOC(=O)c1nccn1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazole-2-carboxylate?
The InChIKey is DAUYGLUSOMIOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O6/c1-8-23-12(20)11-17-9-10-18(11)19(13(21)24-15(2,3)4)14(22)25-16(5,6)7/h9-10H,8H2,1-7H3.
What are the key properties of ethyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazole-2-carboxylate?
ethyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazole-2-carboxylate has a molecular weight of 355.39 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazole-2-carboxylate is sourced from PubChem (CID 178080165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).