methyl 4-(4-amino-3-hydroxyphenyl)but-3-enoate

C11H13NO3 — CID 170500638

IUPACmethyl 4-(4-amino-3-hydroxyphenyl)but-3-enoate
SMILESCOC(=O)CC=Cc1ccc(N)c(O)c1
InChIInChI=1S/C11H13NO3/c1-15-11(14)4-2-3-8-5-6-9(12)10(13)7-8/h2-3,5-7,13H,4,12H2,1H3
InChIKeyCWNWJXOXZLNMGD-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.55
Rot. Bonds3

About methyl 4-(4-amino-3-hydroxyphenyl)but-3-enoate

methyl 4-(4-amino-3-hydroxyphenyl)but-3-enoate (PubChem CID 170500638) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is methyl 4-(4-amino-3-hydroxyphenyl)but-3-enoate.

Molecular Properties

Compound Namemethyl 4-(4-amino-3-hydroxyphenyl)but-3-enoate
PubChem CID170500638
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Namemethyl 4-(4-amino-3-hydroxyphenyl)but-3-enoate
SMILESCOC(=O)CC=Cc1ccc(N)c(O)c1
InChIInChI=1S/C11H13NO3/c1-15-11(14)4-2-3-8-5-6-9(12)10(13)7-8/h2-3,5-7,13H,4,12H2,1H3
InChIKeyCWNWJXOXZLNMGD-UHFFFAOYSA-N
XLogP1.55
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-(3-hydroxyprop-1-enyl)phenol
CID 169453102
methyl 4-(5-amino-6-methyl-3-pyridinyl)but-3-enoate
CID 170500531
methyl 4-(3-amino-1H-indazol-6-yl)but-3-enoate
CID 170501103
2-amino-5-[(E)-2-(4-amino-3-hydroxyphenyl)ethenyl]phenol
CID 19933281
methyl 4-(5-hydroxy-6-oxo-1H-pyridin-3-yl)but-3-enoate
CID 170500633
methyl 4-(2-amino-1,3-benzoxazol-5-yl)but-3-enoate
CID 170501070
methyl 4-(3-sulfanylphenyl)but-3-enoate
CID 170500301
methyl 4-(3-amino-5-chlorophenyl)but-3-enoate
CID 170500565
methyl 4-(4-oxo-1H-quinolin-7-yl)but-3-enoate
CID 170501649
methyl 4-(4-oxo-1H-quinolin-6-yl)but-3-enoate
CID 170501646
methyl 4-[3-fluoro-4-(trifluoromethyl)phenyl]but-3-enoate
CID 170501385
methyl 4-phenylbut-3-enoate;molecular nitrogen
CID 175524038

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-amino-3-hydroxyphenyl)but-3-enoate?
The IUPAC name of methyl 4-(4-amino-3-hydroxyphenyl)but-3-enoate (CID 170500638) is methyl 4-(4-amino-3-hydroxyphenyl)but-3-enoate.
What is the SMILES notation for methyl 4-(4-amino-3-hydroxyphenyl)but-3-enoate?
The canonical SMILES for methyl 4-(4-amino-3-hydroxyphenyl)but-3-enoate is COC(=O)CC=Cc1ccc(N)c(O)c1.
What is the InChIKey of methyl 4-(4-amino-3-hydroxyphenyl)but-3-enoate?
The InChIKey is CWNWJXOXZLNMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-15-11(14)4-2-3-8-5-6-9(12)10(13)7-8/h2-3,5-7,13H,4,12H2,1H3.
What are the key properties of methyl 4-(4-amino-3-hydroxyphenyl)but-3-enoate?
methyl 4-(4-amino-3-hydroxyphenyl)but-3-enoate has a molecular weight of 207.23 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-amino-3-hydroxyphenyl)but-3-enoate is sourced from PubChem (CID 170500638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).