tert-butyl N-[2-[(3-fluoro-4-nitrophenyl)methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate

C17H24FN3O6 — CID 122596196

IUPACtert-butyl N-[2-[(3-fluoro-4-nitrophenyl)methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
SMILESCN(CCN(C)C(=O)OC(C)(C)C)C(=O)OCc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C17H24FN3O6/c1-17(2,3)27-16(23)20(5)9-8-19(4)15(22)26-11-12-6-7-14(21(24)25)13(18)10-12/h6-7,10H,8-9,11H2,1-5H3
InChIKeyASXPEACOBMJITE-UHFFFAOYSA-N
MW385.39 g/mol
LogP3.17
Rot. Bonds6

About tert-butyl N-[2-[(3-fluoro-4-nitrophenyl)methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[(3-fluoro-4-nitrophenyl)methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate (PubChem CID 122596196) has the molecular formula C17H24FN3O6 and a molecular weight of 385.39 g/mol. Its IUPAC name is tert-butyl N-[2-[(3-fluoro-4-nitrophenyl)methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(3-fluoro-4-nitrophenyl)methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
PubChem CID122596196
Molecular FormulaC17H24FN3O6
Molecular Weight385.39 g/mol
Exact Mass385.16
IUPAC Nametert-butyl N-[2-[(3-fluoro-4-nitrophenyl)methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
SMILESCN(CCN(C)C(=O)OC(C)(C)C)C(=O)OCc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C17H24FN3O6/c1-17(2,3)27-16(23)20(5)9-8-19(4)15(22)26-11-12-6-7-14(21(24)25)13(18)10-12/h6-7,10H,8-9,11H2,1-5H3
InChIKeyASXPEACOBMJITE-UHFFFAOYSA-N
XLogP3.17
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 53.17
H-Bond Donors ≤ 50
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-ethyl-N-(3-fluoro-4-nitrophenyl)carbamate
CID 125115881
tert-butyl N-[2-[[4-(2-aminoethyldisulfanyl)phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
CID 138457839
tert-butyl N-[2-[2-fluoro-4-(hydroxymethyl)-N-methylanilino]ethyl]-N-methylcarbamate
CID 164550044
tert-butyl N-[2-(3-bromo-N-(2-chloroacetyl)-4-nitroanilino)ethyl]-N-methylcarbamate
CID 155639443
tert-butyl N-(2-bromo-3-fluoro-6-nitrophenyl)-N-methylcarbamate
CID 171554867
methyl (2R)-3-(3-fluoro-4-nitrophenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 10815418
tert-butyl N-(5-fluoro-2-nitrophenyl)-N-methylcarbamate
CID 135346466
tert-butyl N-(2,6-difluoro-3-nitrophenyl)-N-ethylcarbamate
CID 134413306
tert-butyl N-[2-(4-aminophenyl)ethyl]-N-methylcarbamate
CID 10083475
1-(3-fluoro-4-nitrophenyl)propan-2-one
CID 118807590
tert-butyl N-methyl-N-[2-(4-nitroanilino)ethyl]carbamate
CID 138521625
tert-butyl N-methyl-N-[2-[(4-nitrophenyl)methylsulfonylamino]ethyl]carbamate
CID 52872862

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3-fluoro-4-nitrophenyl)methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[(3-fluoro-4-nitrophenyl)methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate (CID 122596196) is tert-butyl N-[2-[(3-fluoro-4-nitrophenyl)methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[(3-fluoro-4-nitrophenyl)methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[(3-fluoro-4-nitrophenyl)methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate is CN(CCN(C)C(=O)OC(C)(C)C)C(=O)OCc1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of tert-butyl N-[2-[(3-fluoro-4-nitrophenyl)methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?
The InChIKey is ASXPEACOBMJITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN3O6/c1-17(2,3)27-16(23)20(5)9-8-19(4)15(22)26-11-12-6-7-14(21(24)25)13(18)10-12/h6-7,10H,8-9,11H2,1-5H3.
What are the key properties of tert-butyl N-[2-[(3-fluoro-4-nitrophenyl)methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[(3-fluoro-4-nitrophenyl)methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 385.39 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(3-fluoro-4-nitrophenyl)methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 122596196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).