methyl 4-[3-(4-hydroxyphenyl)prop-2-enoyl-methylamino]butanoate

C15H19NO4 — CID 76874848

IUPACmethyl 4-[3-(4-hydroxyphenyl)prop-2-enoyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)C=Cc1ccc(O)cc1
InChIInChI=1S/C15H19NO4/c1-16(11-3-4-15(19)20-2)14(18)10-7-12-5-8-13(17)9-6-12/h5-10,17H,3-4,11H2,1-2H3
InChIKeyDQFXKZZLDKCJJW-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.82
Rot. Bonds6

About methyl 4-[3-(4-hydroxyphenyl)prop-2-enoyl-methylamino]butanoate

methyl 4-[3-(4-hydroxyphenyl)prop-2-enoyl-methylamino]butanoate (PubChem CID 76874848) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is methyl 4-[3-(4-hydroxyphenyl)prop-2-enoyl-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[3-(4-hydroxyphenyl)prop-2-enoyl-methylamino]butanoate
PubChem CID76874848
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Namemethyl 4-[3-(4-hydroxyphenyl)prop-2-enoyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)C=Cc1ccc(O)cc1
InChIInChI=1S/C15H19NO4/c1-16(11-3-4-15(19)20-2)14(18)10-7-12-5-8-13(17)9-6-12/h5-10,17H,3-4,11H2,1-2H3
InChIKeyDQFXKZZLDKCJJW-UHFFFAOYSA-N
XLogP1.82
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(4-hydroxyphenyl)prop-2-enoyl-methylamino]butanoate?
The IUPAC name of methyl 4-[3-(4-hydroxyphenyl)prop-2-enoyl-methylamino]butanoate (CID 76874848) is methyl 4-[3-(4-hydroxyphenyl)prop-2-enoyl-methylamino]butanoate.
What is the SMILES notation for methyl 4-[3-(4-hydroxyphenyl)prop-2-enoyl-methylamino]butanoate?
The canonical SMILES for methyl 4-[3-(4-hydroxyphenyl)prop-2-enoyl-methylamino]butanoate is COC(=O)CCCN(C)C(=O)C=Cc1ccc(O)cc1.
What is the InChIKey of methyl 4-[3-(4-hydroxyphenyl)prop-2-enoyl-methylamino]butanoate?
The InChIKey is DQFXKZZLDKCJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-16(11-3-4-15(19)20-2)14(18)10-7-12-5-8-13(17)9-6-12/h5-10,17H,3-4,11H2,1-2H3.
What are the key properties of methyl 4-[3-(4-hydroxyphenyl)prop-2-enoyl-methylamino]butanoate?
methyl 4-[3-(4-hydroxyphenyl)prop-2-enoyl-methylamino]butanoate has a molecular weight of 277.32 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(4-hydroxyphenyl)prop-2-enoyl-methylamino]butanoate is sourced from PubChem (CID 76874848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).