tert-butyl 5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(oxan-4-yl)imidazole-1-carboxylate

C20H33N3O5 — CID 139558331

IUPACtert-butyl 5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(oxan-4-yl)imidazole-1-carboxylate
SMILESCN(Cc1cnc(C2CCOCC2)n1C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H33N3O5/c1-19(2,3)27-17(24)22(7)13-15-12-21-16(14-8-10-26-11-9-14)23(15)18(25)28-20(4,5)6/h12,14H,8-11,13H2,1-7H3
InChIKeyGUSCHVQPPKFHKF-UHFFFAOYSA-N
MW395.50 g/mol
LogP3.93
Rot. Bonds3

About tert-butyl 5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(oxan-4-yl)imidazole-1-carboxylate

tert-butyl 5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(oxan-4-yl)imidazole-1-carboxylate (PubChem CID 139558331) has the molecular formula C20H33N3O5 and a molecular weight of 395.50 g/mol. Its IUPAC name is tert-butyl 5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(oxan-4-yl)imidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(oxan-4-yl)imidazole-1-carboxylate
PubChem CID139558331
Molecular FormulaC20H33N3O5
Molecular Weight395.50 g/mol
Exact Mass395.24
IUPAC Nametert-butyl 5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(oxan-4-yl)imidazole-1-carboxylate
SMILESCN(Cc1cnc(C2CCOCC2)n1C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H33N3O5/c1-19(2,3)27-17(24)22(7)13-15-12-21-16(14-8-10-26-11-9-14)23(15)18(25)28-20(4,5)6/h12,14H,8-11,13H2,1-7H3
InChIKeyGUSCHVQPPKFHKF-UHFFFAOYSA-N
XLogP3.93
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(oxan-4-yl)imidazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(oxan-4-yl)imidazole-1-carboxylate (CID 139558331) is tert-butyl 5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(oxan-4-yl)imidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(oxan-4-yl)imidazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(oxan-4-yl)imidazole-1-carboxylate is CN(Cc1cnc(C2CCOCC2)n1C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(oxan-4-yl)imidazole-1-carboxylate?
The InChIKey is GUSCHVQPPKFHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O5/c1-19(2,3)27-17(24)22(7)13-15-12-21-16(14-8-10-26-11-9-14)23(15)18(25)28-20(4,5)6/h12,14H,8-11,13H2,1-7H3.
What are the key properties of tert-butyl 5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(oxan-4-yl)imidazole-1-carboxylate?
tert-butyl 5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(oxan-4-yl)imidazole-1-carboxylate has a molecular weight of 395.50 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(oxan-4-yl)imidazole-1-carboxylate is sourced from PubChem (CID 139558331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).