tert-butyl 4-(1-but-2-ynyl-5-methoxycarbonyl-4-oxamoylimidazol-2-yl)piperazine-1-carboxylate

C20H27N5O6 — CID 59424163

IUPACtert-butyl 4-(1-but-2-ynyl-5-methoxycarbonyl-4-oxamoylimidazol-2-yl)piperazine-1-carboxylate
SMILESCC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc(C(=O)C(N)=O)c1C(=O)OC
InChIInChI=1S/C20H27N5O6/c1-6-7-8-25-14(17(28)30-5)13(15(26)16(21)27)22-18(25)23-9-11-24(12-10-23)19(29)31-20(2,3)4/h8-12H2,1-5H3,(H2,21,27)
InChIKeyJIBDQCRQUOTIJL-UHFFFAOYSA-N
MW433.47 g/mol
LogP0.42
Rot. Bonds5

About tert-butyl 4-(1-but-2-ynyl-5-methoxycarbonyl-4-oxamoylimidazol-2-yl)piperazine-1-carboxylate

tert-butyl 4-(1-but-2-ynyl-5-methoxycarbonyl-4-oxamoylimidazol-2-yl)piperazine-1-carboxylate (PubChem CID 59424163) has the molecular formula C20H27N5O6 and a molecular weight of 433.47 g/mol. Its IUPAC name is tert-butyl 4-(1-but-2-ynyl-5-methoxycarbonyl-4-oxamoylimidazol-2-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1-but-2-ynyl-5-methoxycarbonyl-4-oxamoylimidazol-2-yl)piperazine-1-carboxylate
PubChem CID59424163
Molecular FormulaC20H27N5O6
Molecular Weight433.47 g/mol
Exact Mass433.20
IUPAC Nametert-butyl 4-(1-but-2-ynyl-5-methoxycarbonyl-4-oxamoylimidazol-2-yl)piperazine-1-carboxylate
SMILESCC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc(C(=O)C(N)=O)c1C(=O)OC
InChIInChI=1S/C20H27N5O6/c1-6-7-8-25-14(17(28)30-5)13(15(26)16(21)27)22-18(25)23-9-11-24(12-10-23)19(29)31-20(2,3)4/h8-12H2,1-5H3,(H2,21,27)
InChIKeyJIBDQCRQUOTIJL-UHFFFAOYSA-N
XLogP0.42
TPSA137.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

tert-butyl 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-(C-methylsulfanylcarbonimidoyl)imidazol-2-yl]piperazine-1-carboxylate
CID 23070735
1-benzyl-7-chloro-5-methylimidazo[4,5-d]pyridazin-4-one;tert-butyl 4-(3-but-2-ynyl-7-carbamoyl-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(1-but-2-ynyl-5-methoxycarbonyl-4-oxamoylimidazol-2-yl)piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazine-7-carbonitrile;3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazine-7-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 161093476
tert-butyl 4-[7-but-2-ynyl-3-(2-methoxy-2-oxoethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylate
CID 23536946
tert-butyl 4-(1-but-2-ynyl-7-oxo-6H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate
CID 21098100
methyl 1-methyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzotriazole-4-carboxylate
CID 167501085
tert-butyl 4-(6-chloro-4-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate
CID 58229586
tert-butyl 4-[4-ethoxycarbonyl-5-(1-hydroxyethyl)-1H-imidazol-2-yl]piperazine-1-carboxylate
CID 70859855
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
methyl 4-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 51118404
tert-butyl 4-(2-chloro-6-methoxycarbonyl-4-pyridinyl)piperazine-1-carboxylate
CID 178116339
tert-butyl 4-[5-bromo-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]piperazine-1-carboxylate
CID 176911029
tert-butyl 4-(2,6-dichloro-7-ethylpurin-8-yl)piperazine-1-carboxylate
CID 89039610

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-but-2-ynyl-5-methoxycarbonyl-4-oxamoylimidazol-2-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(1-but-2-ynyl-5-methoxycarbonyl-4-oxamoylimidazol-2-yl)piperazine-1-carboxylate (CID 59424163) is tert-butyl 4-(1-but-2-ynyl-5-methoxycarbonyl-4-oxamoylimidazol-2-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1-but-2-ynyl-5-methoxycarbonyl-4-oxamoylimidazol-2-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1-but-2-ynyl-5-methoxycarbonyl-4-oxamoylimidazol-2-yl)piperazine-1-carboxylate is CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc(C(=O)C(N)=O)c1C(=O)OC.
What is the InChIKey of tert-butyl 4-(1-but-2-ynyl-5-methoxycarbonyl-4-oxamoylimidazol-2-yl)piperazine-1-carboxylate?
The InChIKey is JIBDQCRQUOTIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O6/c1-6-7-8-25-14(17(28)30-5)13(15(26)16(21)27)22-18(25)23-9-11-24(12-10-23)19(29)31-20(2,3)4/h8-12H2,1-5H3,(H2,21,27).
What are the key properties of tert-butyl 4-(1-but-2-ynyl-5-methoxycarbonyl-4-oxamoylimidazol-2-yl)piperazine-1-carboxylate?
tert-butyl 4-(1-but-2-ynyl-5-methoxycarbonyl-4-oxamoylimidazol-2-yl)piperazine-1-carboxylate has a molecular weight of 433.47 g/mol, XLogP of 0.42, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-but-2-ynyl-5-methoxycarbonyl-4-oxamoylimidazol-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 59424163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).