tert-butyl N-[4-(2,6-diformylphenyl)but-3-enyl]carbamate

C17H21NO4 — CID 170490740

IUPACtert-butyl N-[4-(2,6-diformylphenyl)but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1c(C=O)cccc1C=O
InChIInChI=1S/C17H21NO4/c1-17(2,3)22-16(21)18-10-5-4-9-15-13(11-19)7-6-8-14(15)12-20/h4,6-9,11-12H,5,10H2,1-3H3,(H,18,21)
InChIKeyGQZSGFCVWXSCAC-UHFFFAOYSA-N
MW303.36 g/mol
LogP3.24
Rot. Bonds6

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

tert-butyl N-[4-(2,6-diformylphenyl)but-3-enyl]carbamate (PubChem CID 170490740) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is tert-butyl N-[4-(2,6-diformylphenyl)but-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2,6-diformylphenyl)but-3-enyl]carbamate
PubChem CID170490740
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Nametert-butyl N-[4-(2,6-diformylphenyl)but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1c(C=O)cccc1C=O
InChIInChI=1S/C17H21NO4/c1-17(2,3)22-16(21)18-10-5-4-9-15-13(11-19)7-6-8-14(15)12-20/h4,6-9,11-12H,5,10H2,1-3H3,(H,18,21)
InChIKeyGQZSGFCVWXSCAC-UHFFFAOYSA-N
XLogP3.24
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-(2,6-diformylphenyl)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-fluoro-6-formylphenyl)but-3-enyl]carbamate
CID 170490341
tert-butyl N-[4-(2,6-dihydroxyphenyl)but-3-enyl]carbamate
CID 170490025
tert-butyl N-[4-(2-formyl-4-hydroxyphenyl)but-3-enyl]carbamate
CID 170490295
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
tert-butyl N-[4-(5-aminonaphthalen-1-yl)but-3-enyl]carbamate
CID 170491208
2-chloro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170490709
2-methoxy-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170491050
tert-butyl N-[4-[2-fluoro-3-(hydroxymethyl)phenyl]but-3-enyl]carbamate
CID 170490347
tert-butyl N-[4-(2,3,6-trifluorophenyl)but-3-enyl]carbamate
CID 170490252
tert-butyl N-[4-(2-formylthiophen-3-yl)but-3-enyl]carbamate
CID 170489867
tert-butyl N-[4-(2-cyano-3-fluorophenyl)but-3-enyl]carbamate
CID 170490467

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2,6-diformylphenyl)but-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2,6-diformylphenyl)but-3-enyl]carbamate (CID 170490740) is tert-butyl N-[4-(2,6-diformylphenyl)but-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2,6-diformylphenyl)but-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2,6-diformylphenyl)but-3-enyl]carbamate is CC(C)(C)OC(=O)NCCC=Cc1c(C=O)cccc1C=O.
What is the InChIKey of tert-butyl N-[4-(2,6-diformylphenyl)but-3-enyl]carbamate?
The InChIKey is GQZSGFCVWXSCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-17(2,3)22-16(21)18-10-5-4-9-15-13(11-19)7-6-8-14(15)12-20/h4,6-9,11-12H,5,10H2,1-3H3,(H,18,21).
What are the key properties of tert-butyl N-[4-(2,6-diformylphenyl)but-3-enyl]carbamate?
tert-butyl N-[4-(2,6-diformylphenyl)but-3-enyl]carbamate has a molecular weight of 303.36 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2,6-diformylphenyl)but-3-enyl]carbamate is sourced from PubChem (CID 170490740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).