methyl 4-[3-(2-aminophenoxy)propanoyloxy]butanoate

C14H19NO5 — CID 61314466

IUPACmethyl 4-[3-(2-aminophenoxy)propanoyloxy]butanoate
SMILESCOC(=O)CCCOC(=O)CCOc1ccccc1N
InChIInChI=1S/C14H19NO5/c1-18-13(16)7-4-9-20-14(17)8-10-19-12-6-3-2-5-11(12)15/h2-3,5-6H,4,7-10,15H2,1H3
InChIKeyCPMQASRGKIYLMG-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.53
Rot. Bonds8

About methyl 4-[3-(2-aminophenoxy)propanoyloxy]butanoate

methyl 4-[3-(2-aminophenoxy)propanoyloxy]butanoate (PubChem CID 61314466) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is methyl 4-[3-(2-aminophenoxy)propanoyloxy]butanoate.

Molecular Properties

Compound Namemethyl 4-[3-(2-aminophenoxy)propanoyloxy]butanoate
PubChem CID61314466
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Namemethyl 4-[3-(2-aminophenoxy)propanoyloxy]butanoate
SMILESCOC(=O)CCCOC(=O)CCOc1ccccc1N
InChIInChI=1S/C14H19NO5/c1-18-13(16)7-4-9-20-14(17)8-10-19-12-6-3-2-5-11(12)15/h2-3,5-6H,4,7-10,15H2,1H3
InChIKeyCPMQASRGKIYLMG-UHFFFAOYSA-N
XLogP1.53
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-amino-3-oxopropyl) 3-(2-aminophenoxy)propanoate
CID 61314280
methyl 3-[3-(2-aminophenoxy)propanoylamino]propanoate
CID 61104247
methyl 4-(2-hydroxyphenoxy)butanoate
CID 71402500
methyl 4-(2-amino-3-methylphenoxy)butanoate
CID 43437986
methyl 4-(2,3-dimethylphenoxy)butanoate
CID 43378041
methyl 4-(2-carbamothioylphenoxy)butanoate
CID 43378023
2,2-difluoroethyl 3-(2-aminophenoxy)propanoate
CID 61321548
3-(2-aminophenoxy)propanamide
CID 39869131
methyl 4-[2-[(1R)-1-hydroxyethyl]phenoxy]butanoate
CID 55189877
2-pyridin-2-ylethyl 3-(2-aminophenoxy)propanoate
CID 61314652
methyl 3-(2-methylsulfanylphenoxy)propanoate
CID 63648637
methyl 4-(2-nitrophenoxy)butanoate
CID 43378076

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(2-aminophenoxy)propanoyloxy]butanoate?
The IUPAC name of methyl 4-[3-(2-aminophenoxy)propanoyloxy]butanoate (CID 61314466) is methyl 4-[3-(2-aminophenoxy)propanoyloxy]butanoate.
What is the SMILES notation for methyl 4-[3-(2-aminophenoxy)propanoyloxy]butanoate?
The canonical SMILES for methyl 4-[3-(2-aminophenoxy)propanoyloxy]butanoate is COC(=O)CCCOC(=O)CCOc1ccccc1N.
What is the InChIKey of methyl 4-[3-(2-aminophenoxy)propanoyloxy]butanoate?
The InChIKey is CPMQASRGKIYLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-18-13(16)7-4-9-20-14(17)8-10-19-12-6-3-2-5-11(12)15/h2-3,5-6H,4,7-10,15H2,1H3.
What are the key properties of methyl 4-[3-(2-aminophenoxy)propanoyloxy]butanoate?
methyl 4-[3-(2-aminophenoxy)propanoyloxy]butanoate has a molecular weight of 281.31 g/mol, XLogP of 1.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(2-aminophenoxy)propanoyloxy]butanoate is sourced from PubChem (CID 61314466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).