ethyl (Z)-3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]imidazol-2-yl]prop-2-enoate

C13H19N3O5 — CID 155456628

IUPACethyl (Z)-3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]imidazol-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C(\O)c1nccn1NC(=O)OC(C)(C)C
InChIInChI=1S/C13H19N3O5/c1-5-20-10(18)8-9(17)11-14-6-7-16(11)15-12(19)21-13(2,3)4/h6-8,17H,5H2,1-4H3,(H,15,19)/b9-8-
InChIKeyUDIMHBPERNPALK-HJWRWDBZSA-N
MW297.31 g/mol
LogP1.82
Rot. Bonds4

About ethyl (Z)-3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]imidazol-2-yl]prop-2-enoate

ethyl (Z)-3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]imidazol-2-yl]prop-2-enoate (PubChem CID 155456628) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is ethyl (Z)-3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]imidazol-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]imidazol-2-yl]prop-2-enoate
PubChem CID155456628
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Nameethyl (Z)-3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]imidazol-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C(\O)c1nccn1NC(=O)OC(C)(C)C
InChIInChI=1S/C13H19N3O5/c1-5-20-10(18)8-9(17)11-14-6-7-16(11)15-12(19)21-13(2,3)4/h6-8,17H,5H2,1-4H3,(H,15,19)/b9-8-
InChIKeyUDIMHBPERNPALK-HJWRWDBZSA-N
XLogP1.82
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(2-oxopyrazin-1-yl)carbamate
CID 141415282
ethyl (E)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]but-2-enoate
CID 165379044
ethyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazole-2-carboxylate
CID 178080165
ethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopyridine-2-carboxylate
CID 175780669
ethyl (Z)-3-hydroxy-3-pyridin-4-ylprop-2-enoate
CID 54710377
ethyl (E)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]prop-2-enoate
CID 175668642
ethyl (2E,4E)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-phenylpenta-2,4-dienoate
CID 11587986
ethyl 1-tert-butylimidazole-2-carboxylate
CID 132990489
ethyl 3-hydroxy-3-(3-methyl-2-pyridinyl)prop-2-enoate
CID 170923978
ethyl 3-amino-4-methyl-4-(1-methylpyrazol-3-yl)pent-2-enoate
CID 140802765
ethyl 3-(1-methylimidazol-2-yl)-3-oxopropanoate
CID 58066133
ethyl 3-amino-4,4-difluoropent-2-enoate
CID 129278751

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]imidazol-2-yl]prop-2-enoate?
The IUPAC name of ethyl (Z)-3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]imidazol-2-yl]prop-2-enoate (CID 155456628) is ethyl (Z)-3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]imidazol-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]imidazol-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]imidazol-2-yl]prop-2-enoate is CCOC(=O)/C=C(\O)c1nccn1NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (Z)-3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]imidazol-2-yl]prop-2-enoate?
The InChIKey is UDIMHBPERNPALK-HJWRWDBZSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-5-20-10(18)8-9(17)11-14-6-7-16(11)15-12(19)21-13(2,3)4/h6-8,17H,5H2,1-4H3,(H,15,19)/b9-8-.
What are the key properties of ethyl (Z)-3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]imidazol-2-yl]prop-2-enoate?
ethyl (Z)-3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]imidazol-2-yl]prop-2-enoate has a molecular weight of 297.31 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]imidazol-2-yl]prop-2-enoate is sourced from PubChem (CID 155456628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).