tert-butyl [tert-butyl-(4-fluoro-3-nitrophenyl)carbamoyl] carbonate

C16H21FN2O6 — CID 175126795

IUPACtert-butyl [tert-butyl-(4-fluoro-3-nitrophenyl)carbamoyl] carbonate
SMILESCC(C)(C)OC(=O)OC(=O)N(c1ccc(F)c([N+](=O)[O-])c1)C(C)(C)C
InChIInChI=1S/C16H21FN2O6/c1-15(2,3)18(13(20)24-14(21)25-16(4,5)6)10-7-8-11(17)12(9-10)19(22)23/h7-9H,1-6H3
InChIKeyBEQXIIRVBCHZDF-UHFFFAOYSA-N
MW356.35 g/mol
LogP4.41
Rot. Bonds2

About tert-butyl [tert-butyl-(4-fluoro-3-nitrophenyl)carbamoyl] carbonate

tert-butyl [tert-butyl-(4-fluoro-3-nitrophenyl)carbamoyl] carbonate (PubChem CID 175126795) has the molecular formula C16H21FN2O6 and a molecular weight of 356.35 g/mol. Its IUPAC name is tert-butyl [tert-butyl-(4-fluoro-3-nitrophenyl)carbamoyl] carbonate.

Molecular Properties

Compound Nametert-butyl [tert-butyl-(4-fluoro-3-nitrophenyl)carbamoyl] carbonate
PubChem CID175126795
Molecular FormulaC16H21FN2O6
Molecular Weight356.35 g/mol
Exact Mass356.14
IUPAC Nametert-butyl [tert-butyl-(4-fluoro-3-nitrophenyl)carbamoyl] carbonate
SMILESCC(C)(C)OC(=O)OC(=O)N(c1ccc(F)c([N+](=O)[O-])c1)C(C)(C)C
InChIInChI=1S/C16H21FN2O6/c1-15(2,3)18(13(20)24-14(21)25-16(4,5)6)10-7-8-11(17)12(9-10)19(22)23/h7-9H,1-6H3
InChIKeyBEQXIIRVBCHZDF-UHFFFAOYSA-N
XLogP4.41
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(4-fluoro-3-nitrobenzoyl)prop-2-enoate
CID 175270474
tert-butyl N-ethyl-N-(3-fluoro-4-nitrophenyl)carbamate
CID 125115881
tert-butyl N-[5-(4-fluoro-3-nitrophenyl)-1H-imidazol-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 175863139
2-[N-(dicarboxymethyl)-4-fluoro-3-nitroanilino]propanedioic acid
CID 21263965
4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-nitrobenzoic acid
CID 176835886
tert-butyl N-(3-chloro-4-fluorophenyl)-N-(7-fluoro-6-nitroquinazolin-4-yl)carbamate
CID 10274741
tert-butyl N-(2-bromo-3-fluoro-6-nitrophenyl)-N-methylcarbamate
CID 171554867
methyl N-tert-butyl-N-(4-nitrophenyl)carbamate
CID 121230079
tert-butyl N-(2,6-difluoro-3-nitrophenyl)-N-ethylcarbamate
CID 134413306
tert-butyl N-(2-fluoro-6-nitrophenyl)-N-methylcarbamate
CID 171544361
tert-butyl N-(5-fluoro-2-nitrophenyl)-N-methylcarbamate
CID 135346466
2-[ethyl-(4-fluoro-3-nitrobenzoyl)amino]-2-methylpropanoic acid
CID 62819126

Frequently Asked Questions

What is the IUPAC name of tert-butyl [tert-butyl-(4-fluoro-3-nitrophenyl)carbamoyl] carbonate?
The IUPAC name of tert-butyl [tert-butyl-(4-fluoro-3-nitrophenyl)carbamoyl] carbonate (CID 175126795) is tert-butyl [tert-butyl-(4-fluoro-3-nitrophenyl)carbamoyl] carbonate.
What is the SMILES notation for tert-butyl [tert-butyl-(4-fluoro-3-nitrophenyl)carbamoyl] carbonate?
The canonical SMILES for tert-butyl [tert-butyl-(4-fluoro-3-nitrophenyl)carbamoyl] carbonate is CC(C)(C)OC(=O)OC(=O)N(c1ccc(F)c([N+](=O)[O-])c1)C(C)(C)C.
What is the InChIKey of tert-butyl [tert-butyl-(4-fluoro-3-nitrophenyl)carbamoyl] carbonate?
The InChIKey is BEQXIIRVBCHZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O6/c1-15(2,3)18(13(20)24-14(21)25-16(4,5)6)10-7-8-11(17)12(9-10)19(22)23/h7-9H,1-6H3.
What are the key properties of tert-butyl [tert-butyl-(4-fluoro-3-nitrophenyl)carbamoyl] carbonate?
tert-butyl [tert-butyl-(4-fluoro-3-nitrophenyl)carbamoyl] carbonate has a molecular weight of 356.35 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [tert-butyl-(4-fluoro-3-nitrophenyl)carbamoyl] carbonate is sourced from PubChem (CID 175126795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).