tert-butyl N-(5-fluoro-3-formyl-2-hydroxy-4-methylphenyl)carbamate

C13H16FNO4 — CID 84808638

IUPACtert-butyl N-(5-fluoro-3-formyl-2-hydroxy-4-methylphenyl)carbamate
SMILESCc1c(F)cc(NC(=O)OC(C)(C)C)c(O)c1C=O
InChIInChI=1S/C13H16FNO4/c1-7-8(6-16)11(17)10(5-9(7)14)15-12(18)19-13(2,3)4/h5-6,17H,1-4H3,(H,15,18)
InChIKeyUTDZJOPZLKDOKF-UHFFFAOYSA-N
MW269.27 g/mol
LogP3.00
Rot. Bonds2

About tert-butyl N-(5-fluoro-3-formyl-2-hydroxy-4-methylphenyl)carbamate

tert-butyl N-(5-fluoro-3-formyl-2-hydroxy-4-methylphenyl)carbamate (PubChem CID 84808638) has the molecular formula C13H16FNO4 and a molecular weight of 269.27 g/mol. Its IUPAC name is tert-butyl N-(5-fluoro-3-formyl-2-hydroxy-4-methylphenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-fluoro-3-formyl-2-hydroxy-4-methylphenyl)carbamate
PubChem CID84808638
Molecular FormulaC13H16FNO4
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Nametert-butyl N-(5-fluoro-3-formyl-2-hydroxy-4-methylphenyl)carbamate
SMILESCc1c(F)cc(NC(=O)OC(C)(C)C)c(O)c1C=O
InChIInChI=1S/C13H16FNO4/c1-7-8(6-16)11(17)10(5-9(7)14)15-12(18)19-13(2,3)4/h5-6,17H,1-4H3,(H,15,18)
InChIKeyUTDZJOPZLKDOKF-UHFFFAOYSA-N
XLogP3.00
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(2,3,5-trifluoro-4-methylphenyl)carbamate
CID 170026832
tert-butyl N-(2,5-difluoro-4-formylphenyl)carbamate
CID 84805525
tert-butyl N-(3-fluoro-5-formyl-2,4-dihydroxyphenyl)carbamate
CID 84809356
tert-butyl N-(2-formyl-3-hydroxy-5-methylphenyl)carbamate
CID 84804043
tert-butyl N-(2-fluoro-5-formyl-3,4-dihydroxyphenyl)carbamate
CID 84809357
tert-butyl N-(2-fluoro-3-formyl-4-methoxy-5-methylphenyl)carbamate
CID 84812678
tert-butyl N-(2-formyl-3,5-dimethylphenyl)carbamate
CID 84803743
tert-butyl N-(5-bromo-4-fluoro-2-formylphenyl)carbamate
CID 163399231
tert-butyl N-(3,6-difluoro-2-formylphenyl)carbamate
CID 118996744
tert-butyl N-(4-hydroxy-2,3,5-trimethylphenyl)carbamate
CID 22048539
tert-butyl N-(3-formyl-2,4,6-trimethylphenyl)carbamate
CID 84807209
tert-butyl N-(2-chloro-4-fluoro-5-formylphenyl)carbamate
CID 84810121

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-fluoro-3-formyl-2-hydroxy-4-methylphenyl)carbamate?
The IUPAC name of tert-butyl N-(5-fluoro-3-formyl-2-hydroxy-4-methylphenyl)carbamate (CID 84808638) is tert-butyl N-(5-fluoro-3-formyl-2-hydroxy-4-methylphenyl)carbamate.
What is the SMILES notation for tert-butyl N-(5-fluoro-3-formyl-2-hydroxy-4-methylphenyl)carbamate?
The canonical SMILES for tert-butyl N-(5-fluoro-3-formyl-2-hydroxy-4-methylphenyl)carbamate is Cc1c(F)cc(NC(=O)OC(C)(C)C)c(O)c1C=O.
What is the InChIKey of tert-butyl N-(5-fluoro-3-formyl-2-hydroxy-4-methylphenyl)carbamate?
The InChIKey is UTDZJOPZLKDOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4/c1-7-8(6-16)11(17)10(5-9(7)14)15-12(18)19-13(2,3)4/h5-6,17H,1-4H3,(H,15,18).
What are the key properties of tert-butyl N-(5-fluoro-3-formyl-2-hydroxy-4-methylphenyl)carbamate?
tert-butyl N-(5-fluoro-3-formyl-2-hydroxy-4-methylphenyl)carbamate has a molecular weight of 269.27 g/mol, XLogP of 3.00, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-fluoro-3-formyl-2-hydroxy-4-methylphenyl)carbamate is sourced from PubChem (CID 84808638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).