tert-butyl N-[4-(2-fluoro-6-formylphenyl)but-3-enyl]carbamate

C16H20FNO3 — CID 170490341

IUPACtert-butyl N-[4-(2-fluoro-6-formylphenyl)but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1c(F)cccc1C=O
InChIInChI=1S/C16H20FNO3/c1-16(2,3)21-15(20)18-10-5-4-8-13-12(11-19)7-6-9-14(13)17/h4,6-9,11H,5,10H2,1-3H3,(H,18,20)
InChIKeyDRSHWZZQZAPDNR-UHFFFAOYSA-N
MW293.34 g/mol
LogP3.57
Rot. Bonds5

About tert-butyl N-[4-(2-fluoro-6-formylphenyl)but-3-enyl]carbamate

tert-butyl N-[4-(2-fluoro-6-formylphenyl)but-3-enyl]carbamate (PubChem CID 170490341) has the molecular formula C16H20FNO3 and a molecular weight of 293.34 g/mol. Its IUPAC name is tert-butyl N-[4-(2-fluoro-6-formylphenyl)but-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2-fluoro-6-formylphenyl)but-3-enyl]carbamate
PubChem CID170490341
Molecular FormulaC16H20FNO3
Molecular Weight293.34 g/mol
Exact Mass293.14
IUPAC Nametert-butyl N-[4-(2-fluoro-6-formylphenyl)but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1c(F)cccc1C=O
InChIInChI=1S/C16H20FNO3/c1-16(2,3)21-15(20)18-10-5-4-8-13-12(11-19)7-6-9-14(13)17/h4,6-9,11H,5,10H2,1-3H3,(H,18,20)
InChIKeyDRSHWZZQZAPDNR-UHFFFAOYSA-N
XLogP3.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-(2-fluoro-6-formylphenyl)but-3-enyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[4-(2,6-diformylphenyl)but-3-enyl]carbamate
CID 170490740
tert-butyl N-[4-(2,3,6-trifluorophenyl)but-3-enyl]carbamate
CID 170490252
tert-butyl N-[4-(2,6-dihydroxyphenyl)but-3-enyl]carbamate
CID 170490025
tert-butyl N-[4-(2-cyano-3-fluorophenyl)but-3-enyl]carbamate
CID 170490467
tert-butyl N-[4-(2,3,5,6-tetrafluorophenyl)but-3-enyl]carbamate
CID 170490689
tert-butyl N-[4-[2-fluoro-3-(hydroxymethyl)phenyl]but-3-enyl]carbamate
CID 170490347
tert-butyl N-[4-(2-formyl-4-hydroxyphenyl)but-3-enyl]carbamate
CID 170490295
tert-butyl N-[4-(3-fluorophenyl)but-3-enyl]carbamate
CID 170489856
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-(2-formyl-4,5-dimethoxyphenyl)but-3-enyl]carbamate
CID 170491319
tert-butyl N-[4-(2-amino-6-chlorophenyl)but-3-enyl]carbamate
CID 170490150

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2-fluoro-6-formylphenyl)but-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2-fluoro-6-formylphenyl)but-3-enyl]carbamate (CID 170490341) is tert-butyl N-[4-(2-fluoro-6-formylphenyl)but-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2-fluoro-6-formylphenyl)but-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2-fluoro-6-formylphenyl)but-3-enyl]carbamate is CC(C)(C)OC(=O)NCCC=Cc1c(F)cccc1C=O.
What is the InChIKey of tert-butyl N-[4-(2-fluoro-6-formylphenyl)but-3-enyl]carbamate?
The InChIKey is DRSHWZZQZAPDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO3/c1-16(2,3)21-15(20)18-10-5-4-8-13-12(11-19)7-6-9-14(13)17/h4,6-9,11H,5,10H2,1-3H3,(H,18,20).
What are the key properties of tert-butyl N-[4-(2-fluoro-6-formylphenyl)but-3-enyl]carbamate?
tert-butyl N-[4-(2-fluoro-6-formylphenyl)but-3-enyl]carbamate has a molecular weight of 293.34 g/mol, XLogP of 3.57, 5 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-fluoro-6-formylphenyl)but-3-enyl]carbamate is sourced from PubChem (CID 170490341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).