tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[5-(4-nitrophenyl)-1H-imidazol-2-yl]carbamate

C19H24N4O6 — CID 175863126

IUPACtert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[5-(4-nitrophenyl)-1H-imidazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(-c2ccc([N+](=O)[O-])cc2)[nH]1
InChIInChI=1S/C19H24N4O6/c1-18(2,3)28-16(24)22(17(25)29-19(4,5)6)15-20-11-14(21-15)12-7-9-13(10-8-12)23(26)27/h7-11H,1-6H3,(H,20,21)
InChIKeyHZKLBQHFVYXZDD-UHFFFAOYSA-N
MW404.42 g/mol
LogP4.66
Rot. Bonds3

About tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[5-(4-nitrophenyl)-1H-imidazol-2-yl]carbamate

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[5-(4-nitrophenyl)-1H-imidazol-2-yl]carbamate (PubChem CID 175863126) has the molecular formula C19H24N4O6 and a molecular weight of 404.42 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[5-(4-nitrophenyl)-1H-imidazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[5-(4-nitrophenyl)-1H-imidazol-2-yl]carbamate
PubChem CID175863126
Molecular FormulaC19H24N4O6
Molecular Weight404.42 g/mol
Exact Mass404.17
IUPAC Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[5-(4-nitrophenyl)-1H-imidazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(-c2ccc([N+](=O)[O-])cc2)[nH]1
InChIInChI=1S/C19H24N4O6/c1-18(2,3)28-16(24)22(17(25)29-19(4,5)6)15-20-11-14(21-15)12-7-9-13(10-8-12)23(26)27/h7-11H,1-6H3,(H,20,21)
InChIKeyHZKLBQHFVYXZDD-UHFFFAOYSA-N
XLogP4.66
TPSA127.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[5-(4-nitrophenyl)-1H-imidazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[5-(4-nitrophenyl)-1H-imidazol-2-yl]carbamate (CID 175863126) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[5-(4-nitrophenyl)-1H-imidazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[5-(4-nitrophenyl)-1H-imidazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[5-(4-nitrophenyl)-1H-imidazol-2-yl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(-c2ccc([N+](=O)[O-])cc2)[nH]1.
What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[5-(4-nitrophenyl)-1H-imidazol-2-yl]carbamate?
The InChIKey is HZKLBQHFVYXZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O6/c1-18(2,3)28-16(24)22(17(25)29-19(4,5)6)15-20-11-14(21-15)12-7-9-13(10-8-12)23(26)27/h7-11H,1-6H3,(H,20,21).
What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[5-(4-nitrophenyl)-1H-imidazol-2-yl]carbamate?
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[5-(4-nitrophenyl)-1H-imidazol-2-yl]carbamate has a molecular weight of 404.42 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[5-(4-nitrophenyl)-1H-imidazol-2-yl]carbamate is sourced from PubChem (CID 175863126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).