tert-butyl N-[3-fluoro-2-[[4-(4-hydroxyphenyl)triazol-2-yl]methyl]prop-2-enyl]carbamate

C17H21FN4O3 — CID 161488929

IUPACtert-butyl N-[3-fluoro-2-[[4-(4-hydroxyphenyl)triazol-2-yl]methyl]prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=CF)Cn1ncc(-c2ccc(O)cc2)n1
InChIInChI=1S/C17H21FN4O3/c1-17(2,3)25-16(24)19-9-12(8-18)11-22-20-10-15(21-22)13-4-6-14(23)7-5-13/h4-8,10,23H,9,11H2,1-3H3,(H,19,24)
InChIKeyFZJXEFUEKYVYIQ-UHFFFAOYSA-N
MW348.38 g/mol
LogP3.03
Rot. Bonds5

About tert-butyl N-[3-fluoro-2-[[4-(4-hydroxyphenyl)triazol-2-yl]methyl]prop-2-enyl]carbamate

tert-butyl N-[3-fluoro-2-[[4-(4-hydroxyphenyl)triazol-2-yl]methyl]prop-2-enyl]carbamate (PubChem CID 161488929) has the molecular formula C17H21FN4O3 and a molecular weight of 348.38 g/mol. Its IUPAC name is tert-butyl N-[3-fluoro-2-[[4-(4-hydroxyphenyl)triazol-2-yl]methyl]prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-fluoro-2-[[4-(4-hydroxyphenyl)triazol-2-yl]methyl]prop-2-enyl]carbamate
PubChem CID161488929
Molecular FormulaC17H21FN4O3
Molecular Weight348.38 g/mol
Exact Mass348.16
IUPAC Nametert-butyl N-[3-fluoro-2-[[4-(4-hydroxyphenyl)triazol-2-yl]methyl]prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=CF)Cn1ncc(-c2ccc(O)cc2)n1
InChIInChI=1S/C17H21FN4O3/c1-17(2,3)25-16(24)19-9-12(8-18)11-22-20-10-15(21-22)13-4-6-14(23)7-5-13/h4-8,10,23H,9,11H2,1-3H3,(H,19,24)
InChIKeyFZJXEFUEKYVYIQ-UHFFFAOYSA-N
XLogP3.03
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(E)-2-[[4-(dimethylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate
CID 154637385
tert-butyl N-[2-(bromomethyl)-3-fluoroprop-2-enyl]carbamate;(Z)-3-fluoro-2-[[4-(1-methylpyrazol-3-yl)phenoxy]methyl]prop-2-en-1-amine;(E)-3-fluoro-2-[[4-(1-methylpyrazol-3-yl)phenoxy]methyl]prop-2-en-1-amine;3-(4-methoxyphenyl)-1-methylpyrazole;4-(1-methylpyrazol-3-yl)phenol;tribromoborane;dihydrochloride
CID 162054916
tert-butyl N-[3-fluoro-2-[(4-phenylphenoxy)methyl]prop-2-enyl]carbamate
CID 160720200
tert-butyl N-[(E)-2-[[3-(tert-butylcarbamoyl)pyrrol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate
CID 154637536
tert-butyl N-[(E)-2-[[4-(6-bromo-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate
CID 153406467
tert-butyl N-[(E)-2-[[4-(3-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate
CID 153437924
tert-butyl N-[2-[[4-(4-bromo-2,5-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate
CID 175477937
tert-butyl N-[2-(chloromethyl)-3-fluoroprop-2-enyl]carbamate
CID 153388228
tert-butyl N-[(Z)-2-[[4-(4-bromo-2,6-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate
CID 153437928
tert-butyl N-[(E)-2-[[5-(tert-butylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate;2-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl]pyrazole-3-carboxylic acid;2-methylpropan-2-amine
CID 163758813
tert-butyl N-[3-fluoro-2-[[4-(1,3-thiazol-2-yl)phenoxy]methyl]prop-2-enyl]carbamate
CID 159996845
4-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]benzoic acid
CID 153384791

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-fluoro-2-[[4-(4-hydroxyphenyl)triazol-2-yl]methyl]prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[3-fluoro-2-[[4-(4-hydroxyphenyl)triazol-2-yl]methyl]prop-2-enyl]carbamate (CID 161488929) is tert-butyl N-[3-fluoro-2-[[4-(4-hydroxyphenyl)triazol-2-yl]methyl]prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-fluoro-2-[[4-(4-hydroxyphenyl)triazol-2-yl]methyl]prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[3-fluoro-2-[[4-(4-hydroxyphenyl)triazol-2-yl]methyl]prop-2-enyl]carbamate is CC(C)(C)OC(=O)NCC(=CF)Cn1ncc(-c2ccc(O)cc2)n1.
What is the InChIKey of tert-butyl N-[3-fluoro-2-[[4-(4-hydroxyphenyl)triazol-2-yl]methyl]prop-2-enyl]carbamate?
The InChIKey is FZJXEFUEKYVYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O3/c1-17(2,3)25-16(24)19-9-12(8-18)11-22-20-10-15(21-22)13-4-6-14(23)7-5-13/h4-8,10,23H,9,11H2,1-3H3,(H,19,24).
What are the key properties of tert-butyl N-[3-fluoro-2-[[4-(4-hydroxyphenyl)triazol-2-yl]methyl]prop-2-enyl]carbamate?
tert-butyl N-[3-fluoro-2-[[4-(4-hydroxyphenyl)triazol-2-yl]methyl]prop-2-enyl]carbamate has a molecular weight of 348.38 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-fluoro-2-[[4-(4-hydroxyphenyl)triazol-2-yl]methyl]prop-2-enyl]carbamate is sourced from PubChem (CID 161488929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).