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

C15H20FN3O6 — CID 174463256

IUPACtert-butyl N-[1-(2-fluoro-4-nitroanilino)-4-hydroxy-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCO)C(=O)Nc1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C15H20FN3O6/c1-15(2,3)25-14(22)18-12(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)
InChIKeyMAKUPXAMQUHDES-UHFFFAOYSA-N
MW357.34 g/mol
LogP1.95
Rot. Bonds6

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

tert-butyl N-[1-(2-fluoro-4-nitroanilino)-4-hydroxy-1-oxobutan-2-yl]carbamate (PubChem CID 174463256) has the molecular formula C15H20FN3O6 and a molecular weight of 357.34 g/mol. Its IUPAC name is tert-butyl N-[1-(2-fluoro-4-nitroanilino)-4-hydroxy-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2-fluoro-4-nitroanilino)-4-hydroxy-1-oxobutan-2-yl]carbamate
PubChem CID174463256
Molecular FormulaC15H20FN3O6
Molecular Weight357.34 g/mol
Exact Mass357.13
IUPAC Nametert-butyl N-[1-(2-fluoro-4-nitroanilino)-4-hydroxy-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCO)C(=O)Nc1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C15H20FN3O6/c1-15(2,3)25-14(22)18-12(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)
InChIKeyMAKUPXAMQUHDES-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'}

Analyze tert-butyl N-[1-(2-fluoro-4-nitroanilino)-4-hydroxy-1-oxobutan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-1-(2-fluoro-4-methylanilino)-4-hydroxy-1-oxobutan-2-yl]carbamate
CID 142974608
[1-(2-fluoro-4-nitroanilino)-4-hydroxy-1-oxobutan-2-yl] N-tert-butylcarbamate
CID 174463258
tert-butyl N-[1-(2-fluoro-5-nitrophenyl)-3-hydroxypropyl]carbamate
CID 162720881
tert-butyl N-[1-(2-methoxy-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 108767395
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
(2S)-2-amino-N-(2-fluoro-4-nitrophenyl)butanamide
CID 79023514
tert-butyl N-[(2S)-1-(2,4-difluoroanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 31924078
methyl (2R)-5-[2-(methylamino)-5-nitroanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 166530143
3-(2-fluoro-4-nitroanilino)-2-methylpropanoic acid
CID 62675552
3-(2,5-difluoro-4-nitroanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 68903254
3-(2-fluoro-4-nitroanilino)pentan-1-ol
CID 113240569

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-fluoro-4-nitroanilino)-4-hydroxy-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(2-fluoro-4-nitroanilino)-4-hydroxy-1-oxobutan-2-yl]carbamate (CID 174463256) is tert-butyl N-[1-(2-fluoro-4-nitroanilino)-4-hydroxy-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2-fluoro-4-nitroanilino)-4-hydroxy-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2-fluoro-4-nitroanilino)-4-hydroxy-1-oxobutan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CCO)C(=O)Nc1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of tert-butyl N-[1-(2-fluoro-4-nitroanilino)-4-hydroxy-1-oxobutan-2-yl]carbamate?
The InChIKey is MAKUPXAMQUHDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3O6/c1-15(2,3)25-14(22)18-12(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 tert-butyl N-[1-(2-fluoro-4-nitroanilino)-4-hydroxy-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-(2-fluoro-4-nitroanilino)-4-hydroxy-1-oxobutan-2-yl]carbamate 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 tert-butyl N-[1-(2-fluoro-4-nitroanilino)-4-hydroxy-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 174463256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).