tert-butyl N-(3-fluoro-2-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C16H21FN2O6 — CID 137333153

IUPACtert-butyl N-(3-fluoro-2-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C16H21FN2O6/c1-15(2,3)24-13(20)18(14(21)25-16(4,5)6)11-9-7-8-10(17)12(11)19(22)23/h7-9H,1-6H3
InChIKeyLENXSKSPBZVTQI-UHFFFAOYSA-N
MW356.35 g/mol
LogP4.41
Rot. Bonds2

About tert-butyl N-(3-fluoro-2-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-(3-fluoro-2-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 137333153) has the molecular formula C16H21FN2O6 and a molecular weight of 356.35 g/mol. Its IUPAC name is tert-butyl N-(3-fluoro-2-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-fluoro-2-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID137333153
Molecular FormulaC16H21FN2O6
Molecular Weight356.35 g/mol
Exact Mass356.14
IUPAC Nametert-butyl N-(3-fluoro-2-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C16H21FN2O6/c1-15(2,3)24-13(20)18(14(21)25-16(4,5)6)11-9-7-8-10(17)12(11)19(22)23/h7-9H,1-6H3
InChIKeyLENXSKSPBZVTQI-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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 171544361
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2-[2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-6-nitroanilino]acetic acid
CID 67836353
3-fluoro-N-(2-methoxyethyl)-N-methyl-2-nitroaniline
CID 61397781
3-fluoro-N-methyl-N-(2-methylpropyl)-2-nitroaniline
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ethyl 2-(N-cyclopropyl-3-fluoro-2-nitroanilino)acetate
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5-(3-fluoro-N-methyl-2-nitroanilino)pentan-1-ol
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tert-butyl N-(4-bromo-3-chloro-2-nitrophenyl)carbamate;tert-butyl N-(4-bromo-3-chloro-2-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 175754843
tert-butyl N-(2-nitrophenyl)-N-[(2-nitrophenyl)carbamoyl]carbamate
CID 10644787
tert-butyl N-[2-(hydroxymethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 121232071

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-fluoro-2-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-(3-fluoro-2-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 137333153) is tert-butyl N-(3-fluoro-2-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-(3-fluoro-2-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-(3-fluoro-2-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cccc(F)c1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-(3-fluoro-2-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is LENXSKSPBZVTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O6/c1-15(2,3)24-13(20)18(14(21)25-16(4,5)6)11-9-7-8-10(17)12(11)19(22)23/h7-9H,1-6H3.
What are the key properties of tert-butyl N-(3-fluoro-2-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-(3-fluoro-2-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate 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 N-(3-fluoro-2-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 137333153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).