methyl 3-[3-(acetyloxymethyl)-4-methoxyphenyl]-2-aminopropanoate

C14H19NO5 — CID 170883870

IUPACmethyl 3-[3-(acetyloxymethyl)-4-methoxyphenyl]-2-aminopropanoate
SMILESCOC(=O)C(N)Cc1ccc(OC)c(COC(C)=O)c1
InChIInChI=1S/C14H19NO5/c1-9(16)20-8-11-6-10(4-5-13(11)18-2)7-12(15)14(17)19-3/h4-6,12H,7-8,15H2,1-3H3
InChIKeyXYMKZKLPAMOZIP-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.80
Rot. Bonds6

About methyl 3-[3-(acetyloxymethyl)-4-methoxyphenyl]-2-aminopropanoate

methyl 3-[3-(acetyloxymethyl)-4-methoxyphenyl]-2-aminopropanoate (PubChem CID 170883870) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is methyl 3-[3-(acetyloxymethyl)-4-methoxyphenyl]-2-aminopropanoate.

Molecular Properties

Compound Namemethyl 3-[3-(acetyloxymethyl)-4-methoxyphenyl]-2-aminopropanoate
PubChem CID170883870
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Namemethyl 3-[3-(acetyloxymethyl)-4-methoxyphenyl]-2-aminopropanoate
SMILESCOC(=O)C(N)Cc1ccc(OC)c(COC(C)=O)c1
InChIInChI=1S/C14H19NO5/c1-9(16)20-8-11-6-10(4-5-13(11)18-2)7-12(15)14(17)19-3/h4-6,12H,7-8,15H2,1-3H3
InChIKeyXYMKZKLPAMOZIP-UHFFFAOYSA-N
XLogP0.80
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-amino-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]propanoate
CID 170883906
methyl 3-(4-acetyloxy-3-methoxyphenyl)-2-aminopropanoate
CID 170883282
[2-methoxy-5-(methoxycarbonyloxymethyl)phenyl]methyl methyl carbonate
CID 58444255
methyl (2S)-2-amino-3-[4-methoxy-3-(trifluoromethyl)phenyl]propanoate
CID 95931969
methyl 2-amino-3-[3-methoxy-4-(2-methoxyethoxy)phenyl]propanoate
CID 170884561
methyl (2R)-2-amino-3-(3,4-dimethylphenyl)propanoate
CID 145416225
ethyl 2-amino-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]propanoate
CID 170885406
methyl 2-amino-3-[3-[(2-ethylimidazol-1-yl)methyl]-4-methoxyphenyl]propanoate
CID 170884510
methyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 144819630
2-amino-3-(3,4-dimethoxyphenyl)propanamide
CID 14132751
methyl (2S)-2-amino-3-(2-methoxyphenyl)propanoate
CID 10703616
ethyl 2-amino-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]propanoate
CID 165351321

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(acetyloxymethyl)-4-methoxyphenyl]-2-aminopropanoate?
The IUPAC name of methyl 3-[3-(acetyloxymethyl)-4-methoxyphenyl]-2-aminopropanoate (CID 170883870) is methyl 3-[3-(acetyloxymethyl)-4-methoxyphenyl]-2-aminopropanoate.
What is the SMILES notation for methyl 3-[3-(acetyloxymethyl)-4-methoxyphenyl]-2-aminopropanoate?
The canonical SMILES for methyl 3-[3-(acetyloxymethyl)-4-methoxyphenyl]-2-aminopropanoate is COC(=O)C(N)Cc1ccc(OC)c(COC(C)=O)c1.
What is the InChIKey of methyl 3-[3-(acetyloxymethyl)-4-methoxyphenyl]-2-aminopropanoate?
The InChIKey is XYMKZKLPAMOZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-9(16)20-8-11-6-10(4-5-13(11)18-2)7-12(15)14(17)19-3/h4-6,12H,7-8,15H2,1-3H3.
What are the key properties of methyl 3-[3-(acetyloxymethyl)-4-methoxyphenyl]-2-aminopropanoate?
methyl 3-[3-(acetyloxymethyl)-4-methoxyphenyl]-2-aminopropanoate has a molecular weight of 281.31 g/mol, XLogP of 0.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(acetyloxymethyl)-4-methoxyphenyl]-2-aminopropanoate is sourced from PubChem (CID 170883870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).