[1-(2-fluoro-4-nitroanilino)-4-hydroxy-1-oxobutan-2-yl] N-tert-butylcarbamate

C15H20FN3O6 — CID 174463258

IUPAC[1-(2-fluoro-4-nitroanilino)-4-hydroxy-1-oxobutan-2-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC(CCO)C(=O)Nc1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C15H20FN3O6/c1-15(2,3)18-14(22)25-12(6-7-20)13(21)17-11-5-4-9(19(23)24)8-10(11)16/h4-5,8,12,20H,6-7H2,1-3H3,(H,17,21)(H,18,22)
InChIKeyJDQZNZIWENVEDL-UHFFFAOYSA-N
MW357.34 g/mol
LogP1.95
Rot. Bonds6

About [1-(2-fluoro-4-nitroanilino)-4-hydroxy-1-oxobutan-2-yl] N-tert-butylcarbamate

[1-(2-fluoro-4-nitroanilino)-4-hydroxy-1-oxobutan-2-yl] N-tert-butylcarbamate (PubChem CID 174463258) has the molecular formula C15H20FN3O6 and a molecular weight of 357.34 g/mol. Its IUPAC name is [1-(2-fluoro-4-nitroanilino)-4-hydroxy-1-oxobutan-2-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[1-(2-fluoro-4-nitroanilino)-4-hydroxy-1-oxobutan-2-yl] N-tert-butylcarbamate
PubChem CID174463258
Molecular FormulaC15H20FN3O6
Molecular Weight357.34 g/mol
Exact Mass357.13
IUPAC Name[1-(2-fluoro-4-nitroanilino)-4-hydroxy-1-oxobutan-2-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC(CCO)C(=O)Nc1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C15H20FN3O6/c1-15(2,3)18-14(22)25-12(6-7-20)13(21)17-11-5-4-9(19(23)24)8-10(11)16/h4-5,8,12,20H,6-7H2,1-3H3,(H,17,21)(H,18,22)
InChIKeyJDQZNZIWENVEDL-UHFFFAOYSA-N
XLogP1.95
TPSA130.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 51.95
H-Bond Donors ≤ 53
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

tert-butyl N-[1-(2-fluoro-4-nitroanilino)-4-hydroxy-1-oxobutan-2-yl]carbamate
CID 174463256
(2S)-2-amino-N-(2-fluoro-4-nitrophenyl)butanamide
CID 79023514
N-(2-fluoro-4-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112605418
3-(ethylamino)-N-(2-fluoro-4-nitrophenyl)-2-methylpropanamide
CID 62837323
3-(2-fluoro-4-nitroanilino)pentan-1-ol
CID 113240569
1-(2-fluoro-4-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea
CID 116655173
3-(2-fluoro-4-nitroanilino)-2-methoxypropanoic acid
CID 106108612
propan-2-yl 3-(2-fluoro-4-nitroanilino)-2-methylpropanoate
CID 133325480
3-(2-fluoro-4-nitroanilino)-2-methylpropanoic acid
CID 62675552
N-(2,2-dimethylpropyl)-2-fluoro-4-nitroaniline
CID 61167832
(2S)-2-cyclopropyl-2-(2-fluoro-4-nitroanilino)propan-1-ol
CID 96542885
4-amino-N-(2-fluoro-4-nitrophenyl)-3-methoxybutanamide
CID 103155684

Frequently Asked Questions

What is the IUPAC name of [1-(2-fluoro-4-nitroanilino)-4-hydroxy-1-oxobutan-2-yl] N-tert-butylcarbamate?
The IUPAC name of [1-(2-fluoro-4-nitroanilino)-4-hydroxy-1-oxobutan-2-yl] N-tert-butylcarbamate (CID 174463258) is [1-(2-fluoro-4-nitroanilino)-4-hydroxy-1-oxobutan-2-yl] N-tert-butylcarbamate.
What is the SMILES notation for [1-(2-fluoro-4-nitroanilino)-4-hydroxy-1-oxobutan-2-yl] N-tert-butylcarbamate?
The canonical SMILES for [1-(2-fluoro-4-nitroanilino)-4-hydroxy-1-oxobutan-2-yl] N-tert-butylcarbamate is CC(C)(C)NC(=O)OC(CCO)C(=O)Nc1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of [1-(2-fluoro-4-nitroanilino)-4-hydroxy-1-oxobutan-2-yl] N-tert-butylcarbamate?
The InChIKey is JDQZNZIWENVEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3O6/c1-15(2,3)18-14(22)25-12(6-7-20)13(21)17-11-5-4-9(19(23)24)8-10(11)16/h4-5,8,12,20H,6-7H2,1-3H3,(H,17,21)(H,18,22).
What are the key properties of [1-(2-fluoro-4-nitroanilino)-4-hydroxy-1-oxobutan-2-yl] N-tert-butylcarbamate?
[1-(2-fluoro-4-nitroanilino)-4-hydroxy-1-oxobutan-2-yl] N-tert-butylcarbamate has a molecular weight of 357.34 g/mol, XLogP of 1.95, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-fluoro-4-nitroanilino)-4-hydroxy-1-oxobutan-2-yl] N-tert-butylcarbamate is sourced from PubChem (CID 174463258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).