methyl 4-[2-(3-aminophenyl)acetyl]oxybutanoate

C13H17NO4 — CID 62498068

IUPACmethyl 4-[2-(3-aminophenyl)acetyl]oxybutanoate
SMILESCOC(=O)CCCOC(=O)Cc1cccc(N)c1
InChIInChI=1S/C13H17NO4/c1-17-12(15)6-3-7-18-13(16)9-10-4-2-5-11(14)8-10/h2,4-5,8H,3,6-7,9,14H2,1H3
InChIKeyLZUJVPPJGUGNDX-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.31
Rot. Bonds6

About methyl 4-[2-(3-aminophenyl)acetyl]oxybutanoate

methyl 4-[2-(3-aminophenyl)acetyl]oxybutanoate (PubChem CID 62498068) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is methyl 4-[2-(3-aminophenyl)acetyl]oxybutanoate.

Molecular Properties

Compound Namemethyl 4-[2-(3-aminophenyl)acetyl]oxybutanoate
PubChem CID62498068
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namemethyl 4-[2-(3-aminophenyl)acetyl]oxybutanoate
SMILESCOC(=O)CCCOC(=O)Cc1cccc(N)c1
InChIInChI=1S/C13H17NO4/c1-17-12(15)6-3-7-18-13(16)9-10-4-2-5-11(14)8-10/h2,4-5,8H,3,6-7,9,14H2,1H3
InChIKeyLZUJVPPJGUGNDX-UHFFFAOYSA-N
XLogP1.31
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(methylamino)-3-oxopropyl] 2-(3-aminophenyl)acetate
CID 62500028
5-hydroxypentyl 2-(3-aminophenyl)acetate
CID 62500174
(3-amino-3-oxopropyl) 2-(3-aminophenyl)acetate
CID 62500505
(3-methoxy-3-oxopropyl) 3-(3-aminophenyl)propanoate
CID 80701078
2-(diethylamino)ethyl 2-(3-aminophenyl)acetate
CID 62499206
3-(chloromethyl)aniline;methyl 2-phenylacetate
CID 18329589
(2-amino-2-oxoethyl) 2-(3-aminophenyl)acetate
CID 62499377
methyl 4-[(3-aminophenyl)methyl-methylsulfamoyl]butanoate
CID 61457700
[2-(dimethylamino)-2-oxoethyl] 2-(3-aminophenyl)acetate
CID 62499868
2,2-difluoroethyl 2-(3-aminophenyl)acetate
CID 62500335
4-hydroxybutyl 3-(3-aminophenyl)propanoate
CID 80700713
phenylmethoxymethyl 2-(3-aminophenyl)acetate
CID 102940348

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(3-aminophenyl)acetyl]oxybutanoate?
The IUPAC name of methyl 4-[2-(3-aminophenyl)acetyl]oxybutanoate (CID 62498068) is methyl 4-[2-(3-aminophenyl)acetyl]oxybutanoate.
What is the SMILES notation for methyl 4-[2-(3-aminophenyl)acetyl]oxybutanoate?
The canonical SMILES for methyl 4-[2-(3-aminophenyl)acetyl]oxybutanoate is COC(=O)CCCOC(=O)Cc1cccc(N)c1.
What is the InChIKey of methyl 4-[2-(3-aminophenyl)acetyl]oxybutanoate?
The InChIKey is LZUJVPPJGUGNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-17-12(15)6-3-7-18-13(16)9-10-4-2-5-11(14)8-10/h2,4-5,8H,3,6-7,9,14H2,1H3.
What are the key properties of methyl 4-[2-(3-aminophenyl)acetyl]oxybutanoate?
methyl 4-[2-(3-aminophenyl)acetyl]oxybutanoate has a molecular weight of 251.28 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(3-aminophenyl)acetyl]oxybutanoate is sourced from PubChem (CID 62498068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).