methyl 4-hydroxy-4-(2-methoxy-5-methylphenyl)-3-(prop-2-enylamino)butanoate

C16H23NO4 — CID 82348223

IUPACmethyl 4-hydroxy-4-(2-methoxy-5-methylphenyl)-3-(prop-2-enylamino)butanoate
SMILESC=CCNC(CC(=O)OC)C(O)c1cc(C)ccc1OC
InChIInChI=1S/C16H23NO4/c1-5-8-17-13(10-15(18)21-4)16(19)12-9-11(2)6-7-14(12)20-3/h5-7,9,13,16-17,19H,1,8,10H2,2-4H3
InChIKeyAUZWHDOROAAOTK-UHFFFAOYSA-N
MW293.36 g/mol
LogP1.74
Rot. Bonds8

About methyl 4-hydroxy-4-(2-methoxy-5-methylphenyl)-3-(prop-2-enylamino)butanoate

methyl 4-hydroxy-4-(2-methoxy-5-methylphenyl)-3-(prop-2-enylamino)butanoate (PubChem CID 82348223) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is methyl 4-hydroxy-4-(2-methoxy-5-methylphenyl)-3-(prop-2-enylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-hydroxy-4-(2-methoxy-5-methylphenyl)-3-(prop-2-enylamino)butanoate
PubChem CID82348223
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Namemethyl 4-hydroxy-4-(2-methoxy-5-methylphenyl)-3-(prop-2-enylamino)butanoate
SMILESC=CCNC(CC(=O)OC)C(O)c1cc(C)ccc1OC
InChIInChI=1S/C16H23NO4/c1-5-8-17-13(10-15(18)21-4)16(19)12-9-11(2)6-7-14(12)20-3/h5-7,9,13,16-17,19H,1,8,10H2,2-4H3
InChIKeyAUZWHDOROAAOTK-UHFFFAOYSA-N
XLogP1.74
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(butylamino)-4-(2,5-dimethylphenyl)-4-hydroxybutanoate
CID 82349613
4-hydroxy-4-(4-methoxy-2-methylphenyl)-3-(prop-2-enylamino)butanoic acid
CID 82349829
methyl 4-hydroxy-4-(2-methoxy-5-methylphenyl)butanoate
CID 82347001
methyl 4-(3,4-dimethoxyphenyl)-3-(prop-2-enylamino)butanoate
CID 82351430
methyl 4-(2,4-dimethylphenyl)-4-hydroxy-3-(methylamino)butanoate
CID 82349770
3-hydroxy-3-(2-methoxy-5-methylphenyl)propanoic acid
CID 82366721
1-(5-tert-butyl-2-methoxyphenyl)-2-(prop-2-enylamino)propan-1-ol
CID 82315532
2-(cyclopentylamino)-1-(2-methoxy-5-methylphenyl)butan-1-ol
CID 82313718
methyl 5-(3,4-dimethylphenyl)-5-hydroxy-4-(prop-2-enylamino)pentanoate
CID 82347684
methyl 4-(5-amino-2-methoxyphenyl)-3,4-dihydroxybutanoate
CID 171895718
methyl 3-(2-methoxy-5-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816204
ethyl 2-(5-bromo-2-methoxyphenyl)-2-(prop-2-enylamino)acetate
CID 62353678

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-4-(2-methoxy-5-methylphenyl)-3-(prop-2-enylamino)butanoate?
The IUPAC name of methyl 4-hydroxy-4-(2-methoxy-5-methylphenyl)-3-(prop-2-enylamino)butanoate (CID 82348223) is methyl 4-hydroxy-4-(2-methoxy-5-methylphenyl)-3-(prop-2-enylamino)butanoate.
What is the SMILES notation for methyl 4-hydroxy-4-(2-methoxy-5-methylphenyl)-3-(prop-2-enylamino)butanoate?
The canonical SMILES for methyl 4-hydroxy-4-(2-methoxy-5-methylphenyl)-3-(prop-2-enylamino)butanoate is C=CCNC(CC(=O)OC)C(O)c1cc(C)ccc1OC.
What is the InChIKey of methyl 4-hydroxy-4-(2-methoxy-5-methylphenyl)-3-(prop-2-enylamino)butanoate?
The InChIKey is AUZWHDOROAAOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-5-8-17-13(10-15(18)21-4)16(19)12-9-11(2)6-7-14(12)20-3/h5-7,9,13,16-17,19H,1,8,10H2,2-4H3.
What are the key properties of methyl 4-hydroxy-4-(2-methoxy-5-methylphenyl)-3-(prop-2-enylamino)butanoate?
methyl 4-hydroxy-4-(2-methoxy-5-methylphenyl)-3-(prop-2-enylamino)butanoate has a molecular weight of 293.36 g/mol, XLogP of 1.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-4-(2-methoxy-5-methylphenyl)-3-(prop-2-enylamino)butanoate is sourced from PubChem (CID 82348223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).