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

C13H17FN2O4 — CID 174569642

IUPACtert-butyl N-[1-(2-fluorophenyl)-2-nitroethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C[N+](=O)[O-])c1ccccc1F
InChIInChI=1S/C13H17FN2O4/c1-13(2,3)20-12(17)15-11(8-16(18)19)9-6-4-5-7-10(9)14/h4-7,11H,8H2,1-3H3,(H,15,17)
InChIKeyLYKIHZSNMMMVTR-UHFFFAOYSA-N
MW284.29 g/mol
LogP2.67
Rot. Bonds4

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

tert-butyl N-[1-(2-fluorophenyl)-2-nitroethyl]carbamate (PubChem CID 174569642) has the molecular formula C13H17FN2O4 and a molecular weight of 284.29 g/mol. Its IUPAC name is tert-butyl N-[1-(2-fluorophenyl)-2-nitroethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2-fluorophenyl)-2-nitroethyl]carbamate
PubChem CID174569642
Molecular FormulaC13H17FN2O4
Molecular Weight284.29 g/mol
Exact Mass284.12
IUPAC Nametert-butyl N-[1-(2-fluorophenyl)-2-nitroethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C[N+](=O)[O-])c1ccccc1F
InChIInChI=1S/C13H17FN2O4/c1-13(2,3)20-12(17)15-11(8-16(18)19)9-6-4-5-7-10(9)14/h4-7,11H,8H2,1-3H3,(H,15,17)
InChIKeyLYKIHZSNMMMVTR-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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Related Compounds

tert-butyl N-[(1S)-1-naphthalen-1-yl-2-nitroethyl]carbamate
CID 102432583
tert-butyl N-[(1S)-1-(2-fluorophenyl)-2-hydroxyethyl]carbamate
CID 86328737
tert-butyl N-[(1R)-2-nitro-1-pyridin-3-ylethyl]carbamate
CID 101396596
(2S,3R)-3-(2-fluorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7176458
methyl (2S)-2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 90119449
(2R,3S)-3-(2-fluorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7176465
(3R)-3-(2,6-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7015491
tert-butyl N-[4-[1-(2-fluorophenyl)ethylamino]butan-2-yl]carbamate
CID 103901716
tert-butyl N-[1-(2-fluoro-5-nitrophenyl)-3-hydroxypropyl]carbamate
CID 162720881
(2R,3R)-3-(2-fluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 40787326
tert-butyl N-[(1S)-2-[(4-bromo-5-methyl-1,2-oxazol-3-yl)oxy]-1-(2-fluorophenyl)ethyl]carbamate
CID 171592804
tert-butyl N-[(2R,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]carbamate
CID 86755418

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-fluorophenyl)-2-nitroethyl]carbamate?
The IUPAC name of tert-butyl N-[1-(2-fluorophenyl)-2-nitroethyl]carbamate (CID 174569642) is tert-butyl N-[1-(2-fluorophenyl)-2-nitroethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2-fluorophenyl)-2-nitroethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2-fluorophenyl)-2-nitroethyl]carbamate is CC(C)(C)OC(=O)NC(C[N+](=O)[O-])c1ccccc1F.
What is the InChIKey of tert-butyl N-[1-(2-fluorophenyl)-2-nitroethyl]carbamate?
The InChIKey is LYKIHZSNMMMVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O4/c1-13(2,3)20-12(17)15-11(8-16(18)19)9-6-4-5-7-10(9)14/h4-7,11H,8H2,1-3H3,(H,15,17).
What are the key properties of tert-butyl N-[1-(2-fluorophenyl)-2-nitroethyl]carbamate?
tert-butyl N-[1-(2-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-(2-fluorophenyl)-2-nitroethyl]carbamate is sourced from PubChem (CID 174569642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).