tert-butyl N-[4-(2-cyano-3-fluorophenyl)but-3-enyl]carbamate

C16H19FN2O2 — CID 170490467

IUPACtert-butyl N-[4-(2-cyano-3-fluorophenyl)but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1cccc(F)c1C#N
InChIInChI=1S/C16H19FN2O2/c1-16(2,3)21-15(20)19-10-5-4-7-12-8-6-9-14(17)13(12)11-18/h4,6-9H,5,10H2,1-3H3,(H,19,20)
InChIKeyRLNOONUXJPUHHY-UHFFFAOYSA-N
MW290.34 g/mol
LogP3.63
Rot. Bonds4

About tert-butyl N-[4-(2-cyano-3-fluorophenyl)but-3-enyl]carbamate

tert-butyl N-[4-(2-cyano-3-fluorophenyl)but-3-enyl]carbamate (PubChem CID 170490467) has the molecular formula C16H19FN2O2 and a molecular weight of 290.34 g/mol. Its IUPAC name is tert-butyl N-[4-(2-cyano-3-fluorophenyl)but-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2-cyano-3-fluorophenyl)but-3-enyl]carbamate
PubChem CID170490467
Molecular FormulaC16H19FN2O2
Molecular Weight290.34 g/mol
Exact Mass290.14
IUPAC Nametert-butyl N-[4-(2-cyano-3-fluorophenyl)but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1cccc(F)c1C#N
InChIInChI=1S/C16H19FN2O2/c1-16(2,3)21-15(20)19-10-5-4-7-12-8-6-9-14(17)13(12)11-18/h4,6-9H,5,10H2,1-3H3,(H,19,20)
InChIKeyRLNOONUXJPUHHY-UHFFFAOYSA-N
XLogP3.63
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-(2-fluoro-6-formylphenyl)but-3-enyl]carbamate
CID 170490341
tert-butyl N-[4-[2-fluoro-3-(hydroxymethyl)phenyl]but-3-enyl]carbamate
CID 170490347
2-chloro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170490709
tert-butyl N-[4-(2,6-diformylphenyl)but-3-enyl]carbamate
CID 170490740
tert-butyl N-[4-[2-cyano-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170491344
tert-butyl N-[4-(2-fluoro-5-hydroxyphenyl)but-3-enyl]carbamate
CID 170490029
tert-butyl N-[4-(3,4-difluoro-2-methylphenyl)but-3-enyl]carbamate
CID 170490285
tert-butyl N-[4-(5-aminonaphthalen-1-yl)but-3-enyl]carbamate
CID 170491208
3-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170490703
tert-butyl N-[4-(5-chloro-2-methylphenyl)but-3-enyl]carbamate
CID 170489959
tert-butyl N-[4-(3-fluorophenyl)but-3-enyl]carbamate
CID 170489856
tert-butyl N-[4-(2,6-dihydroxyphenyl)but-3-enyl]carbamate
CID 170490025

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2-cyano-3-fluorophenyl)but-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2-cyano-3-fluorophenyl)but-3-enyl]carbamate (CID 170490467) is tert-butyl N-[4-(2-cyano-3-fluorophenyl)but-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2-cyano-3-fluorophenyl)but-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2-cyano-3-fluorophenyl)but-3-enyl]carbamate is CC(C)(C)OC(=O)NCCC=Cc1cccc(F)c1C#N.
What is the InChIKey of tert-butyl N-[4-(2-cyano-3-fluorophenyl)but-3-enyl]carbamate?
The InChIKey is RLNOONUXJPUHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O2/c1-16(2,3)21-15(20)19-10-5-4-7-12-8-6-9-14(17)13(12)11-18/h4,6-9H,5,10H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl N-[4-(2-cyano-3-fluorophenyl)but-3-enyl]carbamate?
tert-butyl N-[4-(2-cyano-3-fluorophenyl)but-3-enyl]carbamate has a molecular weight of 290.34 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2-cyano-3-fluorophenyl)but-3-enyl]carbamate is sourced from PubChem (CID 170490467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).