tert-butyl N-[[5-(4-fluoro-3-methylphenoxy)-2-nitrophenyl]methyl]carbamate

C19H21FN2O5 — CID 86639286

IUPACtert-butyl N-[[5-(4-fluoro-3-methylphenoxy)-2-nitrophenyl]methyl]carbamate
SMILESCc1cc(Oc2ccc([N+](=O)[O-])c(CNC(=O)OC(C)(C)C)c2)ccc1F
InChIInChI=1S/C19H21FN2O5/c1-12-9-14(5-7-16(12)20)26-15-6-8-17(22(24)25)13(10-15)11-21-18(23)27-19(2,3)4/h5-10H,11H2,1-4H3,(H,21,23)
InChIKeyNTMKRCCDHIHBTK-UHFFFAOYSA-N
MW376.38 g/mol
LogP4.86
Rot. Bonds5

About tert-butyl N-[[5-(4-fluoro-3-methylphenoxy)-2-nitrophenyl]methyl]carbamate

tert-butyl N-[[5-(4-fluoro-3-methylphenoxy)-2-nitrophenyl]methyl]carbamate (PubChem CID 86639286) has the molecular formula C19H21FN2O5 and a molecular weight of 376.38 g/mol. Its IUPAC name is tert-butyl N-[[5-(4-fluoro-3-methylphenoxy)-2-nitrophenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-(4-fluoro-3-methylphenoxy)-2-nitrophenyl]methyl]carbamate
PubChem CID86639286
Molecular FormulaC19H21FN2O5
Molecular Weight376.38 g/mol
Exact Mass376.14
IUPAC Nametert-butyl N-[[5-(4-fluoro-3-methylphenoxy)-2-nitrophenyl]methyl]carbamate
SMILESCc1cc(Oc2ccc([N+](=O)[O-])c(CNC(=O)OC(C)(C)C)c2)ccc1F
InChIInChI=1S/C19H21FN2O5/c1-12-9-14(5-7-16(12)20)26-15-6-8-17(22(24)25)13(10-15)11-21-18(23)27-19(2,3)4/h5-10H,11H2,1-4H3,(H,21,23)
InChIKeyNTMKRCCDHIHBTK-UHFFFAOYSA-N
XLogP4.86
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 54.86
H-Bond Donors ≤ 51
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

methyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-nitrophenyl]acetate
CID 19698358
tert-butyl N-[(2-fluoro-4-methylphenyl)methyl]carbamate
CID 158865202
tert-butyl N-[(4-fluoro-2-methylphenyl)methyl]carbamate
CID 59483479
tert-butyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-nitrobenzoate
CID 133057744
methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-nitrobenzoate
CID 66643062
tert-butyl N-[3-(3-fluoro-4-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 170832555
tert-butyl N-[2-[(3-fluoro-4-nitrophenyl)carbamothioylamino]ethyl]carbamate
CID 84554423
4-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
CID 7146376
tert-butyl N-[2-(4,5-dimethyl-2-nitroanilino)ethyl]carbamate
CID 15451622
1-[5-(4-fluoro-3-methylphenoxy)-4-nitrothiophen-2-yl]ethanone
CID 115964314
tert-butyl N-[(4-methoxy-3-nitrophenyl)methyl]carbamate
CID 22981317
tert-butyl N-[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]carbamate
CID 69486960

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-(4-fluoro-3-methylphenoxy)-2-nitrophenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-(4-fluoro-3-methylphenoxy)-2-nitrophenyl]methyl]carbamate (CID 86639286) is tert-butyl N-[[5-(4-fluoro-3-methylphenoxy)-2-nitrophenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-(4-fluoro-3-methylphenoxy)-2-nitrophenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-(4-fluoro-3-methylphenoxy)-2-nitrophenyl]methyl]carbamate is Cc1cc(Oc2ccc([N+](=O)[O-])c(CNC(=O)OC(C)(C)C)c2)ccc1F.
What is the InChIKey of tert-butyl N-[[5-(4-fluoro-3-methylphenoxy)-2-nitrophenyl]methyl]carbamate?
The InChIKey is NTMKRCCDHIHBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O5/c1-12-9-14(5-7-16(12)20)26-15-6-8-17(22(24)25)13(10-15)11-21-18(23)27-19(2,3)4/h5-10H,11H2,1-4H3,(H,21,23).
What are the key properties of tert-butyl N-[[5-(4-fluoro-3-methylphenoxy)-2-nitrophenyl]methyl]carbamate?
tert-butyl N-[[5-(4-fluoro-3-methylphenoxy)-2-nitrophenyl]methyl]carbamate has a molecular weight of 376.38 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-(4-fluoro-3-methylphenoxy)-2-nitrophenyl]methyl]carbamate is sourced from PubChem (CID 86639286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).