tert-butyl N-[3-(2,3,4-trihydroxyphenyl)prop-2-enyl]carbamate

C14H19NO5 — CID 169468710

IUPACtert-butyl N-[3-(2,3,4-trihydroxyphenyl)prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC=Cc1ccc(O)c(O)c1O
InChIInChI=1S/C14H19NO5/c1-14(2,3)20-13(19)15-8-4-5-9-6-7-10(16)12(18)11(9)17/h4-7,16-18H,8H2,1-3H3,(H,15,19)
InChIKeyIYLPXMCDMYVFRQ-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.34
Rot. Bonds3

About tert-butyl N-[3-(2,3,4-trihydroxyphenyl)prop-2-enyl]carbamate

tert-butyl N-[3-(2,3,4-trihydroxyphenyl)prop-2-enyl]carbamate (PubChem CID 169468710) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is tert-butyl N-[3-(2,3,4-trihydroxyphenyl)prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2,3,4-trihydroxyphenyl)prop-2-enyl]carbamate
PubChem CID169468710
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Nametert-butyl N-[3-(2,3,4-trihydroxyphenyl)prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC=Cc1ccc(O)c(O)c1O
InChIInChI=1S/C14H19NO5/c1-14(2,3)20-13(19)15-8-4-5-9-6-7-10(16)12(18)11(9)17/h4-7,16-18H,8H2,1-3H3,(H,15,19)
InChIKeyIYLPXMCDMYVFRQ-UHFFFAOYSA-N
XLogP2.34
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(E)-4-[(2,3,4-trihydroxyphenyl)methylamino]but-2-enyl]carbamate
CID 107731069
tert-butyl N-[3-(5-chloro-2-hydroxyphenyl)prop-2-enyl]carbamate
CID 169467081
tert-butyl N-[3-(4-chloro-2-hydroxyphenyl)prop-2-enyl]carbamate
CID 169467082
tert-butyl N-[3-(5-amino-2-hydroxyphenyl)prop-2-enyl]carbamate
CID 169467247
methyl 4-hydroxy-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate
CID 169468079
tert-butyl N-[3-(3-ethoxy-2-hydroxyphenyl)prop-2-enyl]carbamate
CID 169468789
tert-butyl N-[3-[2-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169467099
tert-butyl N-[3-(4-chloro-2-fluorophenyl)prop-2-enyl]carbamate
CID 169467051
tert-butyl N-[3-(2-chloro-5-hydroxyphenyl)prop-2-enyl]carbamate
CID 169467073
tert-butyl N-[3-(5-fluoro-2-hydroxy-3-methylphenyl)prop-2-enyl]carbamate
CID 169468695
tert-butyl N-[3-[2-(2-hydroxyethyl)phenyl]prop-2-enyl]carbamate
CID 169467425
3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid
CID 169467743

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2,3,4-trihydroxyphenyl)prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[3-(2,3,4-trihydroxyphenyl)prop-2-enyl]carbamate (CID 169468710) is tert-butyl N-[3-(2,3,4-trihydroxyphenyl)prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(2,3,4-trihydroxyphenyl)prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(2,3,4-trihydroxyphenyl)prop-2-enyl]carbamate is CC(C)(C)OC(=O)NCC=Cc1ccc(O)c(O)c1O.
What is the InChIKey of tert-butyl N-[3-(2,3,4-trihydroxyphenyl)prop-2-enyl]carbamate?
The InChIKey is IYLPXMCDMYVFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-14(2,3)20-13(19)15-8-4-5-9-6-7-10(16)12(18)11(9)17/h4-7,16-18H,8H2,1-3H3,(H,15,19).
What are the key properties of tert-butyl N-[3-(2,3,4-trihydroxyphenyl)prop-2-enyl]carbamate?
tert-butyl N-[3-(2,3,4-trihydroxyphenyl)prop-2-enyl]carbamate has a molecular weight of 281.31 g/mol, XLogP of 2.34, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2,3,4-trihydroxyphenyl)prop-2-enyl]carbamate is sourced from PubChem (CID 169468710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).