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

C15H21NO4 — CID 170490025

IUPACtert-butyl N-[4-(2,6-dihydroxyphenyl)but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1c(O)cccc1O
InChIInChI=1S/C15H21NO4/c1-15(2,3)20-14(19)16-10-5-4-7-11-12(17)8-6-9-13(11)18/h4,6-9,17-18H,5,10H2,1-3H3,(H,16,19)
InChIKeyAYIUZNGVUMMVCM-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.03
Rot. Bonds4

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

tert-butyl N-[4-(2,6-dihydroxyphenyl)but-3-enyl]carbamate (PubChem CID 170490025) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is tert-butyl N-[4-(2,6-dihydroxyphenyl)but-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2,6-dihydroxyphenyl)but-3-enyl]carbamate
PubChem CID170490025
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Nametert-butyl N-[4-(2,6-dihydroxyphenyl)but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1c(O)cccc1O
InChIInChI=1S/C15H21NO4/c1-15(2,3)20-14(19)16-10-5-4-7-11-12(17)8-6-9-13(11)18/h4,6-9,17-18H,5,10H2,1-3H3,(H,16,19)
InChIKeyAYIUZNGVUMMVCM-UHFFFAOYSA-N
XLogP3.03
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-(2,6-diformylphenyl)but-3-enyl]carbamate
CID 170490740
tert-butyl N-[4-(2-amino-6-chlorophenyl)but-3-enyl]carbamate
CID 170490150
tert-butyl N-[4-(2-fluoro-6-formylphenyl)but-3-enyl]carbamate
CID 170490341
tert-butyl N-[4-(2,3,6-trifluorophenyl)but-3-enyl]carbamate
CID 170490252
tert-butyl N-[4-(2,3,5,6-tetrafluorophenyl)but-3-enyl]carbamate
CID 170490689
tert-butyl N-[4-(3-fluorophenyl)but-3-enyl]carbamate
CID 170489856
tert-butyl N-[4-[3-(hydroxymethyl)phenyl]but-3-enyl]carbamate
CID 170490056
tert-butyl N-[4-(3-chloro-2-pyridinyl)but-3-enyl]carbamate
CID 170489906
tert-butyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate
CID 170490032
tert-butyl N-[4-(5-aminonaphthalen-1-yl)but-3-enyl]carbamate
CID 170491208
tert-butyl N-[4-(3-anilinophenyl)but-3-enyl]carbamate
CID 170491415
tert-butyl N-[4-(2-formyl-4-hydroxyphenyl)but-3-enyl]carbamate
CID 170490295

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2,6-dihydroxyphenyl)but-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2,6-dihydroxyphenyl)but-3-enyl]carbamate (CID 170490025) is tert-butyl N-[4-(2,6-dihydroxyphenyl)but-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2,6-dihydroxyphenyl)but-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2,6-dihydroxyphenyl)but-3-enyl]carbamate is CC(C)(C)OC(=O)NCCC=Cc1c(O)cccc1O.
What is the InChIKey of tert-butyl N-[4-(2,6-dihydroxyphenyl)but-3-enyl]carbamate?
The InChIKey is AYIUZNGVUMMVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-15(2,3)20-14(19)16-10-5-4-7-11-12(17)8-6-9-13(11)18/h4,6-9,17-18H,5,10H2,1-3H3,(H,16,19).
What are the key properties of tert-butyl N-[4-(2,6-dihydroxyphenyl)but-3-enyl]carbamate?
tert-butyl N-[4-(2,6-dihydroxyphenyl)but-3-enyl]carbamate has a molecular weight of 279.34 g/mol, XLogP of 3.03, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2,6-dihydroxyphenyl)but-3-enyl]carbamate is sourced from PubChem (CID 170490025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).