tert-butyl 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-cyanoimidazole-1-carboxylate

C19H28N4O6 — CID 22343189

IUPACtert-butyl 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-cyanoimidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncn(C(=O)OC(C)(C)C)c1C#N
InChIInChI=1S/C19H28N4O6/c1-17(2,3)27-14(24)22-11-21-13(12(22)10-20)23(15(25)28-18(4,5)6)16(26)29-19(7,8)9/h11H,1-9H3
InChIKeyZOYXTDGZFDCRNS-UHFFFAOYSA-N
MW408.46 g/mol
LogP4.21
Rot. Bonds1

About tert-butyl 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-cyanoimidazole-1-carboxylate

tert-butyl 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-cyanoimidazole-1-carboxylate (PubChem CID 22343189) has the molecular formula C19H28N4O6 and a molecular weight of 408.46 g/mol. Its IUPAC name is tert-butyl 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-cyanoimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-cyanoimidazole-1-carboxylate
PubChem CID22343189
Molecular FormulaC19H28N4O6
Molecular Weight408.46 g/mol
Exact Mass408.20
IUPAC Nametert-butyl 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-cyanoimidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncn(C(=O)OC(C)(C)C)c1C#N
InChIInChI=1S/C19H28N4O6/c1-17(2,3)27-14(24)22-11-21-13(12(22)10-20)23(15(25)28-18(4,5)6)16(26)29-19(7,8)9/h11H,1-9H3
InChIKeyZOYXTDGZFDCRNS-UHFFFAOYSA-N
XLogP4.21
TPSA123.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 6,7-dichlorobenzimidazole-1-carboxylate
CID 69432928
tert-butyl 6-cyanopyrrolo[2,3-b]pyridine-1-carboxylate
CID 71743190
tert-butyl 3-(2-chloroethyl)-2-cyanopyrrole-1-carboxylate
CID 141144090
tert-butyl 6-chloro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purine-9-carboxylate
CID 138756526
1-O-tert-butyl 4-O,5-O-dimethyl imidazole-1,4,5-tricarboxylate
CID 58928819
tert-butyl 2-cyano-4-fluoropyrrole-1-carboxylate
CID 141051482
3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-methylpyrazole-4-carboxylic acid
CID 151804116
tert-butyl N-(3,6-dichloro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 146285398
tert-butyl 5-[2-(dicyanomethylidene)hydrazinyl]benzimidazole-1-carboxylate
CID 169341046
tert-butyl N-(5-cyano-2-methylsulfanyl-1,3-thiazol-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 22343204
tert-butyl 6-amino-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate
CID 162715858
tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromoindazole-1-carboxylate
CID 58504780

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-cyanoimidazole-1-carboxylate?
The IUPAC name of tert-butyl 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-cyanoimidazole-1-carboxylate (CID 22343189) is tert-butyl 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-cyanoimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-cyanoimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-cyanoimidazole-1-carboxylate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncn(C(=O)OC(C)(C)C)c1C#N.
What is the InChIKey of tert-butyl 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-cyanoimidazole-1-carboxylate?
The InChIKey is ZOYXTDGZFDCRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O6/c1-17(2,3)27-14(24)22-11-21-13(12(22)10-20)23(15(25)28-18(4,5)6)16(26)29-19(7,8)9/h11H,1-9H3.
What are the key properties of tert-butyl 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-cyanoimidazole-1-carboxylate?
tert-butyl 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-cyanoimidazole-1-carboxylate has a molecular weight of 408.46 g/mol, XLogP of 4.21, 1 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-cyanoimidazole-1-carboxylate is sourced from PubChem (CID 22343189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).