tert-butyl N-[2-(aminomethyl)-5-fluoro-4-formylphenyl]carbamate

C13H17FN2O3 — CID 143773952

IUPACtert-butyl N-[2-(aminomethyl)-5-fluoro-4-formylphenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(F)c(C=O)cc1CN
InChIInChI=1S/C13H17FN2O3/c1-13(2,3)19-12(18)16-11-5-10(14)9(7-17)4-8(11)6-15/h4-5,7H,6,15H2,1-3H3,(H,16,18)
InChIKeyYJYWOABLNWQEOP-UHFFFAOYSA-N
MW268.29 g/mol
LogP2.44
Rot. Bonds3

About tert-butyl N-[2-(aminomethyl)-5-fluoro-4-formylphenyl]carbamate

tert-butyl N-[2-(aminomethyl)-5-fluoro-4-formylphenyl]carbamate (PubChem CID 143773952) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is tert-butyl N-[2-(aminomethyl)-5-fluoro-4-formylphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(aminomethyl)-5-fluoro-4-formylphenyl]carbamate
PubChem CID143773952
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Nametert-butyl N-[2-(aminomethyl)-5-fluoro-4-formylphenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(F)c(C=O)cc1CN
InChIInChI=1S/C13H17FN2O3/c1-13(2,3)19-12(18)16-11-5-10(14)9(7-17)4-8(11)6-15/h4-5,7H,6,15H2,1-3H3,(H,16,18)
InChIKeyYJYWOABLNWQEOP-UHFFFAOYSA-N
XLogP2.44
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(2,5-difluoro-4-formylphenyl)carbamate
CID 84805525
tert-butyl N-(2-chloro-4-fluoro-5-formylphenyl)carbamate
CID 84810121
tert-butyl N-(5-bromo-4-fluoro-2-formylphenyl)carbamate
CID 163399231
tert-butyl N-(4-fluoro-5-formyl-2-pyridinyl)carbamate
CID 142536295
tert-butyl N-[5-(aminomethyl)-2-fluorophenyl]carbamate
CID 84701954
tert-butyl N-(3-fluoro-5-formyl-2,4-dihydroxyphenyl)carbamate
CID 84809356
tert-butyl N-(2-fluoro-5-formyl-3,4-dihydroxyphenyl)carbamate
CID 84809357
tert-butyl N-(5-fluoro-3-formyl-2-hydroxy-4-methylphenyl)carbamate
CID 84808638
tert-butyl N-(2-formyl-4-methylphenyl)carbamate
CID 84797412
tert-butyl N-[2-formyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 545458
tert-butyl N-(4-chloro-3-fluoro-5-formylphenyl)carbamate
CID 84810125
tert-butyl N-(2,3,5-trifluoro-4-methylphenyl)carbamate
CID 170026832

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(aminomethyl)-5-fluoro-4-formylphenyl]carbamate?
The IUPAC name of tert-butyl N-[2-(aminomethyl)-5-fluoro-4-formylphenyl]carbamate (CID 143773952) is tert-butyl N-[2-(aminomethyl)-5-fluoro-4-formylphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(aminomethyl)-5-fluoro-4-formylphenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(aminomethyl)-5-fluoro-4-formylphenyl]carbamate is CC(C)(C)OC(=O)Nc1cc(F)c(C=O)cc1CN.
What is the InChIKey of tert-butyl N-[2-(aminomethyl)-5-fluoro-4-formylphenyl]carbamate?
The InChIKey is YJYWOABLNWQEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-13(2,3)19-12(18)16-11-5-10(14)9(7-17)4-8(11)6-15/h4-5,7H,6,15H2,1-3H3,(H,16,18).
What are the key properties of tert-butyl N-[2-(aminomethyl)-5-fluoro-4-formylphenyl]carbamate?
tert-butyl N-[2-(aminomethyl)-5-fluoro-4-formylphenyl]carbamate has a molecular weight of 268.29 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(aminomethyl)-5-fluoro-4-formylphenyl]carbamate is sourced from PubChem (CID 143773952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).