methyl 5-(3,4-dimethylphenyl)-5-hydroxy-4-(prop-2-enylamino)pentanoate

C17H25NO3 — CID 82347684

IUPACmethyl 5-(3,4-dimethylphenyl)-5-hydroxy-4-(prop-2-enylamino)pentanoate
SMILESC=CCNC(CCC(=O)OC)C(O)c1ccc(C)c(C)c1
InChIInChI=1S/C17H25NO3/c1-5-10-18-15(8-9-16(19)21-4)17(20)14-7-6-12(2)13(3)11-14/h5-7,11,15,17-18,20H,1,8-10H2,2-4H3
InChIKeyGSZMGHAWORXQHF-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.43
Rot. Bonds8

About methyl 5-(3,4-dimethylphenyl)-5-hydroxy-4-(prop-2-enylamino)pentanoate

methyl 5-(3,4-dimethylphenyl)-5-hydroxy-4-(prop-2-enylamino)pentanoate (PubChem CID 82347684) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is methyl 5-(3,4-dimethylphenyl)-5-hydroxy-4-(prop-2-enylamino)pentanoate.

Molecular Properties

Compound Namemethyl 5-(3,4-dimethylphenyl)-5-hydroxy-4-(prop-2-enylamino)pentanoate
PubChem CID82347684
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Namemethyl 5-(3,4-dimethylphenyl)-5-hydroxy-4-(prop-2-enylamino)pentanoate
SMILESC=CCNC(CCC(=O)OC)C(O)c1ccc(C)c(C)c1
InChIInChI=1S/C17H25NO3/c1-5-10-18-15(8-9-16(19)21-4)17(20)14-7-6-12(2)13(3)11-14/h5-7,11,15,17-18,20H,1,8-10H2,2-4H3
InChIKeyGSZMGHAWORXQHF-UHFFFAOYSA-N
XLogP2.43
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(4-fluoro-3-methylphenyl)-5-hydroxy-4-(methylamino)pentanoate
CID 82349042
4-(4-fluoro-3-methylphenyl)-4-hydroxy-3-(prop-2-enylamino)butanoic acid
CID 82348964
ethyl 2-(3,4-dimethylphenyl)-2-(prop-2-enylamino)acetate
CID 62352914
methyl 5-hydroxy-4-(3-hydroxypropylamino)-5-(4-methylphenyl)pentanoate
CID 82347572
methyl 5-hydroxy-5-(4-methoxyphenyl)-4-(propylamino)pentanoate
CID 82348400
5-(1,3-benzodioxol-5-yl)-5-hydroxy-4-(prop-2-enylamino)pentanoic acid
CID 82348783
methyl 3-(butan-2-ylamino)-4-(3,4-dimethylphenyl)-4-hydroxybutanoate
CID 82347627
methyl 4-hydroxy-4-(2-methoxy-5-methylphenyl)-3-(prop-2-enylamino)butanoate
CID 82348223
4-(3,4-difluorophenyl)-4-hydroxy-3-(prop-2-enylamino)butanoic acid
CID 82349465
methyl 4-(4-fluoro-3-methylphenyl)-4-hydroxybutanoate
CID 62121072
methyl 5-(4-chlorophenyl)-5-hydroxy-4-(methylamino)pentanoate
CID 82347944
methyl 4-(tert-butylamino)-5-hydroxy-5-(4-methylphenyl)pentanoate
CID 82347574

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3,4-dimethylphenyl)-5-hydroxy-4-(prop-2-enylamino)pentanoate?
The IUPAC name of methyl 5-(3,4-dimethylphenyl)-5-hydroxy-4-(prop-2-enylamino)pentanoate (CID 82347684) is methyl 5-(3,4-dimethylphenyl)-5-hydroxy-4-(prop-2-enylamino)pentanoate.
What is the SMILES notation for methyl 5-(3,4-dimethylphenyl)-5-hydroxy-4-(prop-2-enylamino)pentanoate?
The canonical SMILES for methyl 5-(3,4-dimethylphenyl)-5-hydroxy-4-(prop-2-enylamino)pentanoate is C=CCNC(CCC(=O)OC)C(O)c1ccc(C)c(C)c1.
What is the InChIKey of methyl 5-(3,4-dimethylphenyl)-5-hydroxy-4-(prop-2-enylamino)pentanoate?
The InChIKey is GSZMGHAWORXQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-5-10-18-15(8-9-16(19)21-4)17(20)14-7-6-12(2)13(3)11-14/h5-7,11,15,17-18,20H,1,8-10H2,2-4H3.
What are the key properties of methyl 5-(3,4-dimethylphenyl)-5-hydroxy-4-(prop-2-enylamino)pentanoate?
methyl 5-(3,4-dimethylphenyl)-5-hydroxy-4-(prop-2-enylamino)pentanoate has a molecular weight of 291.39 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3,4-dimethylphenyl)-5-hydroxy-4-(prop-2-enylamino)pentanoate is sourced from PubChem (CID 82347684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).