tert-butyl N-[1-(4-fluorophenyl)-2-nitroethyl]carbamate

C13H17FN2O4 — CID 76511554

IUPACtert-butyl N-[1-(4-fluorophenyl)-2-nitroethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C13H17FN2O4/c1-13(2,3)20-12(17)15-11(8-16(18)19)9-4-6-10(14)7-5-9/h4-7,11H,8H2,1-3H3,(H,15,17)
InChIKeyNWDOWFPIILXYBE-UHFFFAOYSA-N
MW284.29 g/mol
LogP2.67
Rot. Bonds4

About tert-butyl N-[1-(4-fluorophenyl)-2-nitroethyl]carbamate

tert-butyl N-[1-(4-fluorophenyl)-2-nitroethyl]carbamate (PubChem CID 76511554) has the molecular formula C13H17FN2O4 and a molecular weight of 284.29 g/mol. Its IUPAC name is tert-butyl N-[1-(4-fluorophenyl)-2-nitroethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-fluorophenyl)-2-nitroethyl]carbamate
PubChem CID76511554
Molecular FormulaC13H17FN2O4
Molecular Weight284.29 g/mol
Exact Mass284.12
IUPAC Nametert-butyl N-[1-(4-fluorophenyl)-2-nitroethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C13H17FN2O4/c1-13(2,3)20-12(17)15-11(8-16(18)19)9-4-6-10(14)7-5-9/h4-7,11H,8H2,1-3H3,(H,15,17)
InChIKeyNWDOWFPIILXYBE-UHFFFAOYSA-N
XLogP2.67
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[1-(4-fluorophenyl)-2-nitroethyl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-fluorophenyl)-2-nitroethyl]carbamate (CID 76511554) is tert-butyl N-[1-(4-fluorophenyl)-2-nitroethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-fluorophenyl)-2-nitroethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-fluorophenyl)-2-nitroethyl]carbamate is CC(C)(C)OC(=O)NC(C[N+](=O)[O-])c1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[1-(4-fluorophenyl)-2-nitroethyl]carbamate?
The InChIKey is NWDOWFPIILXYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O4/c1-13(2,3)20-12(17)15-11(8-16(18)19)9-4-6-10(14)7-5-9/h4-7,11H,8H2,1-3H3,(H,15,17).
What are the key properties of tert-butyl N-[1-(4-fluorophenyl)-2-nitroethyl]carbamate?
tert-butyl N-[1-(4-fluorophenyl)-2-nitroethyl]carbamate has a molecular weight of 284.29 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-fluorophenyl)-2-nitroethyl]carbamate is sourced from PubChem (CID 76511554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).