tert-butyl N-[(E)-2-[(4-cyanophenoxy)methyl]-3-fluoroprop-2-enyl]-N-methylcarbamate

C17H21FN2O3 — CID 170106144

IUPACtert-butyl N-[(E)-2-[(4-cyanophenoxy)methyl]-3-fluoroprop-2-enyl]-N-methylcarbamate
SMILESCN(C/C(=C\F)COc1ccc(C#N)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H21FN2O3/c1-17(2,3)23-16(21)20(4)11-14(9-18)12-22-15-7-5-13(10-19)6-8-15/h5-9H,11-12H2,1-4H3/b14-9+
InChIKeyLUSGAUDFMWCQSK-NTEUORMPSA-N
MW320.36 g/mol
LogP3.66
Rot. Bonds5

About tert-butyl N-[(E)-2-[(4-cyanophenoxy)methyl]-3-fluoroprop-2-enyl]-N-methylcarbamate

tert-butyl N-[(E)-2-[(4-cyanophenoxy)methyl]-3-fluoroprop-2-enyl]-N-methylcarbamate (PubChem CID 170106144) has the molecular formula C17H21FN2O3 and a molecular weight of 320.36 g/mol. Its IUPAC name is tert-butyl N-[(E)-2-[(4-cyanophenoxy)methyl]-3-fluoroprop-2-enyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-2-[(4-cyanophenoxy)methyl]-3-fluoroprop-2-enyl]-N-methylcarbamate
PubChem CID170106144
Molecular FormulaC17H21FN2O3
Molecular Weight320.36 g/mol
Exact Mass320.15
IUPAC Nametert-butyl N-[(E)-2-[(4-cyanophenoxy)methyl]-3-fluoroprop-2-enyl]-N-methylcarbamate
SMILESCN(C/C(=C\F)COc1ccc(C#N)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H21FN2O3/c1-17(2,3)23-16(21)20(4)11-14(9-18)12-22-15-7-5-13(10-19)6-8-15/h5-9H,11-12H2,1-4H3/b14-9+
InChIKeyLUSGAUDFMWCQSK-NTEUORMPSA-N
XLogP3.66
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[(4-cyanophenoxy)methyl]-3-fluoroprop-2-enyl]carbamate
CID 175001507
tert-butyl N-[(E)-2-[[3-chloro-4-(1-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-enyl]-N-methylcarbamate
CID 146512204
tert-butyl N-[2-[[4-(dimethylsulfamoyl)phenoxy]methyl]-3-fluoroprop-2-enyl]carbamate
CID 123407065
tert-butyl N-(N-amino-4-cyanoanilino)-N-methylcarbamate
CID 131970520
tert-butyl N-[2-[1-(4-cyanophenyl)ethylamino]ethyl]-N-methylcarbamate
CID 103921202
tert-butyl N-[(Z)-2-[[2-(4-cyanophenyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate
CID 155349003
tert-butyl N-[2-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-N-methylcarbamate
CID 171493631
4-[(Z)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]benzoic acid
CID 146417752
4-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]benzoic acid
CID 153384791
2-(4-cyanophenoxy)-N-[(2-fluorophenyl)methyl]-N-methylacetamide
CID 2527758
2-(4-cyanophenoxy)-N-[2-(4-fluorophenoxy)ethyl]-N-methylacetamide
CID 26994100
N-[(4-cyanophenyl)methyl]-2-(4-fluorophenoxy)-N-methylacetamide
CID 39858491

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-2-[(4-cyanophenoxy)methyl]-3-fluoroprop-2-enyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(E)-2-[(4-cyanophenoxy)methyl]-3-fluoroprop-2-enyl]-N-methylcarbamate (CID 170106144) is tert-butyl N-[(E)-2-[(4-cyanophenoxy)methyl]-3-fluoroprop-2-enyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(E)-2-[(4-cyanophenoxy)methyl]-3-fluoroprop-2-enyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(E)-2-[(4-cyanophenoxy)methyl]-3-fluoroprop-2-enyl]-N-methylcarbamate is CN(C/C(=C\F)COc1ccc(C#N)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E)-2-[(4-cyanophenoxy)methyl]-3-fluoroprop-2-enyl]-N-methylcarbamate?
The InChIKey is LUSGAUDFMWCQSK-NTEUORMPSA-N. The full InChI is InChI=1S/C17H21FN2O3/c1-17(2,3)23-16(21)20(4)11-14(9-18)12-22-15-7-5-13(10-19)6-8-15/h5-9H,11-12H2,1-4H3/b14-9+.
What are the key properties of tert-butyl N-[(E)-2-[(4-cyanophenoxy)methyl]-3-fluoroprop-2-enyl]-N-methylcarbamate?
tert-butyl N-[(E)-2-[(4-cyanophenoxy)methyl]-3-fluoroprop-2-enyl]-N-methylcarbamate has a molecular weight of 320.36 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-2-[(4-cyanophenoxy)methyl]-3-fluoroprop-2-enyl]-N-methylcarbamate is sourced from PubChem (CID 170106144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).