tert-butyl N-[(2-fluoro-5-hydroxy-3-isocyanophenyl)methyl]-N-methylcarbamate

C14H17FN2O3 — CID 140759326

IUPACtert-butyl N-[(2-fluoro-5-hydroxy-3-isocyanophenyl)methyl]-N-methylcarbamate
SMILES[C-]#[N+]c1cc(O)cc(CN(C)C(=O)OC(C)(C)C)c1F
InChIInChI=1S/C14H17FN2O3/c1-14(2,3)20-13(19)17(5)8-9-6-10(18)7-11(16-4)12(9)15/h6-7,18H,8H2,1-3,5H3
InChIKeyKWBSLNZMLPEABT-UHFFFAOYSA-N
MW280.30 g/mol
LogP3.45
Rot. Bonds2

About tert-butyl N-[(2-fluoro-5-hydroxy-3-isocyanophenyl)methyl]-N-methylcarbamate

tert-butyl N-[(2-fluoro-5-hydroxy-3-isocyanophenyl)methyl]-N-methylcarbamate (PubChem CID 140759326) has the molecular formula C14H17FN2O3 and a molecular weight of 280.30 g/mol. Its IUPAC name is tert-butyl N-[(2-fluoro-5-hydroxy-3-isocyanophenyl)methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-fluoro-5-hydroxy-3-isocyanophenyl)methyl]-N-methylcarbamate
PubChem CID140759326
Molecular FormulaC14H17FN2O3
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC Nametert-butyl N-[(2-fluoro-5-hydroxy-3-isocyanophenyl)methyl]-N-methylcarbamate
SMILES[C-]#[N+]c1cc(O)cc(CN(C)C(=O)OC(C)(C)C)c1F
InChIInChI=1S/C14H17FN2O3/c1-14(2,3)20-13(19)17(5)8-9-6-10(18)7-11(16-4)12(9)15/h6-7,18H,8H2,1-3,5H3
InChIKeyKWBSLNZMLPEABT-UHFFFAOYSA-N
XLogP3.45
TPSA54.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(3-cyano-2-fluorophenyl)methyl]-N-methylcarbamate
CID 83410756
tert-butyl N-[(4-fluorothiophen-2-yl)methyl]-N-methylcarbamate
CID 151880346
tert-butyl N-[[2-fluoro-4-[methoxy(methyl)carbamoyl]phenyl]methyl]-N-methylcarbamate
CID 58767142
tert-butyl N-[(3-amino-2-hydroxyphenyl)methyl]-N-methylcarbamate
CID 169243691
tert-butyl N-[[2-(3-chloro-5-fluoro-4-hydroxyphenyl)phenyl]methyl]-N-methylcarbamate
CID 172890587
tert-butyl N-[2-[(3-fluoro-5-hydroxyphenyl)methylamino]ethyl]-N-methylcarbamate
CID 104878956
tert-butyl N-[(5-amino-2-bromophenyl)methyl]-N-methylcarbamate
CID 59315049
tert-butyl N-[[5-amino-2-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate
CID 59315399
tert-butyl N-[(4-fluoro-2-pyridinyl)methyl]-N-methylcarbamate
CID 133063651
tert-butyl N-[2-(3,5-difluorophenoxy)ethyl]-N-methylcarbamate
CID 146282121
tert-butyl N-[(5-amino-2-iodosulfanylphenyl)methyl]-N-methylcarbamate
CID 89133118
tert-butyl N-[(2-hydroxy-3-nitrophenyl)methyl]-N-methylcarbamate
CID 169243724

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-fluoro-5-hydroxy-3-isocyanophenyl)methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2-fluoro-5-hydroxy-3-isocyanophenyl)methyl]-N-methylcarbamate (CID 140759326) is tert-butyl N-[(2-fluoro-5-hydroxy-3-isocyanophenyl)methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2-fluoro-5-hydroxy-3-isocyanophenyl)methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2-fluoro-5-hydroxy-3-isocyanophenyl)methyl]-N-methylcarbamate is [C-]#[N+]c1cc(O)cc(CN(C)C(=O)OC(C)(C)C)c1F.
What is the InChIKey of tert-butyl N-[(2-fluoro-5-hydroxy-3-isocyanophenyl)methyl]-N-methylcarbamate?
The InChIKey is KWBSLNZMLPEABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3/c1-14(2,3)20-13(19)17(5)8-9-6-10(18)7-11(16-4)12(9)15/h6-7,18H,8H2,1-3,5H3.
What are the key properties of tert-butyl N-[(2-fluoro-5-hydroxy-3-isocyanophenyl)methyl]-N-methylcarbamate?
tert-butyl N-[(2-fluoro-5-hydroxy-3-isocyanophenyl)methyl]-N-methylcarbamate has a molecular weight of 280.30 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-fluoro-5-hydroxy-3-isocyanophenyl)methyl]-N-methylcarbamate is sourced from PubChem (CID 140759326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).