tert-butyl N-[1-(2-fluoro-5-nitrophenyl)-3-hydroxypropyl]carbamate

C14H19FN2O5 — CID 162720881

IUPACtert-butyl N-[1-(2-fluoro-5-nitrophenyl)-3-hydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCO)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C14H19FN2O5/c1-14(2,3)22-13(19)16-12(6-7-18)10-8-9(17(20)21)4-5-11(10)15/h4-5,8,12,18H,6-7H2,1-3H3,(H,16,19)
InChIKeyULLKWGISKNDBFO-UHFFFAOYSA-N
MW314.31 g/mol
LogP2.68
Rot. Bonds5

About tert-butyl N-[1-(2-fluoro-5-nitrophenyl)-3-hydroxypropyl]carbamate

tert-butyl N-[1-(2-fluoro-5-nitrophenyl)-3-hydroxypropyl]carbamate (PubChem CID 162720881) has the molecular formula C14H19FN2O5 and a molecular weight of 314.31 g/mol. Its IUPAC name is tert-butyl N-[1-(2-fluoro-5-nitrophenyl)-3-hydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2-fluoro-5-nitrophenyl)-3-hydroxypropyl]carbamate
PubChem CID162720881
Molecular FormulaC14H19FN2O5
Molecular Weight314.31 g/mol
Exact Mass314.13
IUPAC Nametert-butyl N-[1-(2-fluoro-5-nitrophenyl)-3-hydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCO)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C14H19FN2O5/c1-14(2,3)22-13(19)16-12(6-7-18)10-8-9(17(20)21)4-5-11(10)15/h4-5,8,12,18H,6-7H2,1-3H3,(H,16,19)
InChIKeyULLKWGISKNDBFO-UHFFFAOYSA-N
XLogP2.68
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[1-(2-fluoro-4-nitroanilino)-4-hydroxy-1-oxobutan-2-yl]carbamate
CID 174463256
N-[3-fluoro-1-(2-fluoro-5-nitrophenyl)propyl]ethanethioamide
CID 145079042
tert-butyl N-[(1R)-1-(2-fluoro-5-methylphenyl)-2-hydroxyethyl]carbamate
CID 69109171
N-[3-fluoro-1-(2-fluoro-5-nitrophenyl)propyl]propanethioamide
CID 137397467
tert-butyl N-[1-(2-fluorophenyl)-2-nitroethyl]carbamate
CID 174569642
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoic acid
CID 3786935
3-amino-3-(2-fluoro-5-nitrophenyl)propan-1-ol;hydrochloride
CID 170874535
tert-butyl N-[2-[2-(difluoromethyl)-4-nitroanilino]ethyl]carbamate
CID 104933126
tert-butyl N-[(1S)-1-(2-fluorophenyl)-2-hydroxyethyl]carbamate
CID 86328737
(3R)-3-(2,6-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7015491
methyl 2-(2-fluoro-5-nitrophenyl)-2-hydroxyacetate
CID 22590188
tert-butyl N-[(1S)-1-(4-nitrophenyl)ethyl]carbamate
CID 54477088

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-fluoro-5-nitrophenyl)-3-hydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-[1-(2-fluoro-5-nitrophenyl)-3-hydroxypropyl]carbamate (CID 162720881) is tert-butyl N-[1-(2-fluoro-5-nitrophenyl)-3-hydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2-fluoro-5-nitrophenyl)-3-hydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2-fluoro-5-nitrophenyl)-3-hydroxypropyl]carbamate is CC(C)(C)OC(=O)NC(CCO)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of tert-butyl N-[1-(2-fluoro-5-nitrophenyl)-3-hydroxypropyl]carbamate?
The InChIKey is ULLKWGISKNDBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O5/c1-14(2,3)22-13(19)16-12(6-7-18)10-8-9(17(20)21)4-5-11(10)15/h4-5,8,12,18H,6-7H2,1-3H3,(H,16,19).
What are the key properties of tert-butyl N-[1-(2-fluoro-5-nitrophenyl)-3-hydroxypropyl]carbamate?
tert-butyl N-[1-(2-fluoro-5-nitrophenyl)-3-hydroxypropyl]carbamate has a molecular weight of 314.31 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2-fluoro-5-nitrophenyl)-3-hydroxypropyl]carbamate is sourced from PubChem (CID 162720881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).