tert-butyl N-[4-(2-formyl-4-hydroxyphenyl)but-3-enyl]carbamate

C16H21NO4 — CID 170490295

IUPACtert-butyl N-[4-(2-formyl-4-hydroxyphenyl)but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1ccc(O)cc1C=O
InChIInChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-9-5-4-6-12-7-8-14(19)10-13(12)11-18/h4,6-8,10-11,19H,5,9H2,1-3H3,(H,17,20)
InChIKeyOUTXOYORXMBDLJ-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.13
Rot. Bonds5

About tert-butyl N-[4-(2-formyl-4-hydroxyphenyl)but-3-enyl]carbamate

tert-butyl N-[4-(2-formyl-4-hydroxyphenyl)but-3-enyl]carbamate (PubChem CID 170490295) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is tert-butyl N-[4-(2-formyl-4-hydroxyphenyl)but-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2-formyl-4-hydroxyphenyl)but-3-enyl]carbamate
PubChem CID170490295
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Nametert-butyl N-[4-(2-formyl-4-hydroxyphenyl)but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1ccc(O)cc1C=O
InChIInChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-9-5-4-6-12-7-8-14(19)10-13(12)11-18/h4,6-8,10-11,19H,5,9H2,1-3H3,(H,17,20)
InChIKeyOUTXOYORXMBDLJ-UHFFFAOYSA-N
XLogP3.13
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.13
H-Bond Donors ≤ 52
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-formyl-4-hydroxyphenyl)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-chloro-5-hydroxyphenyl)but-3-enyl]carbamate
CID 170490027
tert-butyl N-[4-(2-fluoro-5-hydroxyphenyl)but-3-enyl]carbamate
CID 170490029
tert-butyl N-[4-(2-formyl-4,5-dimethoxyphenyl)but-3-enyl]carbamate
CID 170491319
tert-butyl N-[4-(2,6-diformylphenyl)but-3-enyl]carbamate
CID 170490740
tert-butyl N-[4-[2-hydroxy-4-(trifluoromethoxy)phenyl]but-3-enyl]carbamate
CID 170491286
tert-butyl N-[4-[4-formyl-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170491307
tert-butyl N-[4-(2-formylthiophen-3-yl)but-3-enyl]carbamate
CID 170489867
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-[3-(2-chloro-5-hydroxyphenyl)prop-2-enyl]carbamate
CID 169467073
tert-butyl N-[4-(2,6-dihydroxyphenyl)but-3-enyl]carbamate
CID 170490025
tert-butyl N-[4-(2-amino-4-methoxyphenyl)but-3-enyl]carbamate
CID 170490551

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2-formyl-4-hydroxyphenyl)but-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2-formyl-4-hydroxyphenyl)but-3-enyl]carbamate (CID 170490295) is tert-butyl N-[4-(2-formyl-4-hydroxyphenyl)but-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2-formyl-4-hydroxyphenyl)but-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2-formyl-4-hydroxyphenyl)but-3-enyl]carbamate is CC(C)(C)OC(=O)NCCC=Cc1ccc(O)cc1C=O.
What is the InChIKey of tert-butyl N-[4-(2-formyl-4-hydroxyphenyl)but-3-enyl]carbamate?
The InChIKey is OUTXOYORXMBDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-9-5-4-6-12-7-8-14(19)10-13(12)11-18/h4,6-8,10-11,19H,5,9H2,1-3H3,(H,17,20).
What are the key properties of tert-butyl N-[4-(2-formyl-4-hydroxyphenyl)but-3-enyl]carbamate?
tert-butyl N-[4-(2-formyl-4-hydroxyphenyl)but-3-enyl]carbamate has a molecular weight of 291.35 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2-formyl-4-hydroxyphenyl)but-3-enyl]carbamate is sourced from PubChem (CID 170490295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).