tert-butyl (E)-3-(3-amino-4-methoxyphenyl)prop-2-enoate

C14H19NO3 — CID 42640186

IUPACtert-butyl (E)-3-(3-amino-4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OC(C)(C)C)cc1N
InChIInChI=1S/C14H19NO3/c1-14(2,3)18-13(16)8-6-10-5-7-12(17-4)11(15)9-10/h5-9H,15H2,1-4H3/b8-6+
InChIKeyGJBDCYHUVVQFGM-SOFGYWHQSA-N
MW249.31 g/mol
LogP2.63
Rot. Bonds3

About tert-butyl (E)-3-(3-amino-4-methoxyphenyl)prop-2-enoate

tert-butyl (E)-3-(3-amino-4-methoxyphenyl)prop-2-enoate (PubChem CID 42640186) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is tert-butyl (E)-3-(3-amino-4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-(3-amino-4-methoxyphenyl)prop-2-enoate
PubChem CID42640186
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Nametert-butyl (E)-3-(3-amino-4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OC(C)(C)C)cc1N
InChIInChI=1S/C14H19NO3/c1-14(2,3)18-13(16)8-6-10-5-7-12(17-4)11(15)9-10/h5-9H,15H2,1-4H3/b8-6+
InChIKeyGJBDCYHUVVQFGM-SOFGYWHQSA-N
XLogP2.63
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (E)-3-(3-amino-4-chlorophenyl)prop-2-enoate
CID 89141548
tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 68895336
tert-butyl (E)-3-(4-cyano-3-methoxyphenyl)prop-2-enoate
CID 68777112
tert-butyl (E)-3-[3-(tert-butylsulfamoyl)-4-methoxyphenyl]prop-2-enoate
CID 165475919
(E)-3-(3-amino-4-methoxyphenyl)-N,N-dimethylprop-2-enamide
CID 39244350
tert-butyl 3-(3-amino-4-phenylphenyl)prop-2-enoate
CID 66597716
tert-butyl N-[3-(3-amino-4-methoxyphenyl)prop-2-enyl]carbamate
CID 169467599
tert-butyl N-[4-(3-amino-4-methoxyphenyl)but-3-enyl]carbamate
CID 170490557
tert-butyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 44571369
(Z)-4-(3-amino-4-methoxyphenyl)-1-[2-(3-amino-4-methoxyphenyl)ethenylsulfonyl]but-3-en-2-one
CID 173037235
methyl 4-[2-methoxy-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]benzoate
CID 53423752
tert-butyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 11458639

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-(3-amino-4-methoxyphenyl)prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-(3-amino-4-methoxyphenyl)prop-2-enoate (CID 42640186) is tert-butyl (E)-3-(3-amino-4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-(3-amino-4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-(3-amino-4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)OC(C)(C)C)cc1N.
What is the InChIKey of tert-butyl (E)-3-(3-amino-4-methoxyphenyl)prop-2-enoate?
The InChIKey is GJBDCYHUVVQFGM-SOFGYWHQSA-N. The full InChI is InChI=1S/C14H19NO3/c1-14(2,3)18-13(16)8-6-10-5-7-12(17-4)11(15)9-10/h5-9H,15H2,1-4H3/b8-6+.
What are the key properties of tert-butyl (E)-3-(3-amino-4-methoxyphenyl)prop-2-enoate?
tert-butyl (E)-3-(3-amino-4-methoxyphenyl)prop-2-enoate has a molecular weight of 249.31 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-(3-amino-4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 42640186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).