tert-butyl N-(2-fluoro-5-formyl-3,4-dihydroxyphenyl)carbamate

C12H14FNO5 — CID 84809357

IUPACtert-butyl N-(2-fluoro-5-formyl-3,4-dihydroxyphenyl)carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(C=O)c(O)c(O)c1F
InChIInChI=1S/C12H14FNO5/c1-12(2,3)19-11(18)14-7-4-6(5-15)9(16)10(17)8(7)13/h4-5,16-17H,1-3H3,(H,14,18)
InChIKeyKMDFNZJXIZHJBN-UHFFFAOYSA-N
MW271.24 g/mol
LogP2.40
Rot. Bonds2

About tert-butyl N-(2-fluoro-5-formyl-3,4-dihydroxyphenyl)carbamate

tert-butyl N-(2-fluoro-5-formyl-3,4-dihydroxyphenyl)carbamate (PubChem CID 84809357) has the molecular formula C12H14FNO5 and a molecular weight of 271.24 g/mol. Its IUPAC name is tert-butyl N-(2-fluoro-5-formyl-3,4-dihydroxyphenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-fluoro-5-formyl-3,4-dihydroxyphenyl)carbamate
PubChem CID84809357
Molecular FormulaC12H14FNO5
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC Nametert-butyl N-(2-fluoro-5-formyl-3,4-dihydroxyphenyl)carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(C=O)c(O)c(O)c1F
InChIInChI=1S/C12H14FNO5/c1-12(2,3)19-11(18)14-7-4-6(5-15)9(16)10(17)8(7)13/h4-5,16-17H,1-3H3,(H,14,18)
InChIKeyKMDFNZJXIZHJBN-UHFFFAOYSA-N
XLogP2.40
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(3-fluoro-5-formyl-2,4-dihydroxyphenyl)carbamate
CID 84809356
tert-butyl N-(2,5-difluoro-4-formylphenyl)carbamate
CID 84805525
tert-butyl N-(5-bromo-4-fluoro-2-formylphenyl)carbamate
CID 163399231
tert-butyl N-(2-chloro-4-fluoro-5-formylphenyl)carbamate
CID 84810121
tert-butyl N-(3-formyl-2-hydroxy-5-propan-2-ylphenyl)carbamate
CID 84811583
tert-butyl N-(2,3,5-trifluoro-4-methylphenyl)carbamate
CID 170026832
tert-butyl N-(5-fluoro-3-formyl-2-hydroxy-4-methylphenyl)carbamate
CID 84808638
tert-butyl N-[2-formyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 545458
tert-butyl N-(2-formyl-4-methylphenyl)carbamate
CID 84797412
tert-butyl N-(5-bromo-2,3-difluoro-4-methylphenyl)carbamate
CID 169077590
tert-butyl N-(6-chloro-4-formyl-3-pyridinyl)carbamate
CID 58524401
tert-butyl N-(2-fluoro-3-formyl-4-methoxy-5-methylphenyl)carbamate
CID 84812678

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-fluoro-5-formyl-3,4-dihydroxyphenyl)carbamate?
The IUPAC name of tert-butyl N-(2-fluoro-5-formyl-3,4-dihydroxyphenyl)carbamate (CID 84809357) is tert-butyl N-(2-fluoro-5-formyl-3,4-dihydroxyphenyl)carbamate.
What is the SMILES notation for tert-butyl N-(2-fluoro-5-formyl-3,4-dihydroxyphenyl)carbamate?
The canonical SMILES for tert-butyl N-(2-fluoro-5-formyl-3,4-dihydroxyphenyl)carbamate is CC(C)(C)OC(=O)Nc1cc(C=O)c(O)c(O)c1F.
What is the InChIKey of tert-butyl N-(2-fluoro-5-formyl-3,4-dihydroxyphenyl)carbamate?
The InChIKey is KMDFNZJXIZHJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO5/c1-12(2,3)19-11(18)14-7-4-6(5-15)9(16)10(17)8(7)13/h4-5,16-17H,1-3H3,(H,14,18).
What are the key properties of tert-butyl N-(2-fluoro-5-formyl-3,4-dihydroxyphenyl)carbamate?
tert-butyl N-(2-fluoro-5-formyl-3,4-dihydroxyphenyl)carbamate has a molecular weight of 271.24 g/mol, XLogP of 2.40, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-fluoro-5-formyl-3,4-dihydroxyphenyl)carbamate is sourced from PubChem (CID 84809357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).