(3-methoxy-3-oxopropyl) 3-(3-aminophenyl)propanoate

C13H17NO4 — CID 80701078

IUPAC(3-methoxy-3-oxopropyl) 3-(3-aminophenyl)propanoate
SMILESCOC(=O)CCOC(=O)CCc1cccc(N)c1
InChIInChI=1S/C13H17NO4/c1-17-12(15)7-8-18-13(16)6-5-10-3-2-4-11(14)9-10/h2-4,9H,5-8,14H2,1H3
InChIKeyWKKCADGMDIYBEW-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.31
Rot. Bonds6

About (3-methoxy-3-oxopropyl) 3-(3-aminophenyl)propanoate

(3-methoxy-3-oxopropyl) 3-(3-aminophenyl)propanoate (PubChem CID 80701078) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is (3-methoxy-3-oxopropyl) 3-(3-aminophenyl)propanoate.

Molecular Properties

Compound Name(3-methoxy-3-oxopropyl) 3-(3-aminophenyl)propanoate
PubChem CID80701078
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name(3-methoxy-3-oxopropyl) 3-(3-aminophenyl)propanoate
SMILESCOC(=O)CCOC(=O)CCc1cccc(N)c1
InChIInChI=1S/C13H17NO4/c1-17-12(15)7-8-18-13(16)6-5-10-3-2-4-11(14)9-10/h2-4,9H,5-8,14H2,1H3
InChIKeyWKKCADGMDIYBEW-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': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-hydroxybutyl 3-(3-aminophenyl)propanoate
CID 80700713
methyl 4-[2-(3-aminophenyl)acetyl]oxybutanoate
CID 62498068
2-[3-(3-aminophenyl)propanoyloxy]acetic acid
CID 80701511
methyl 3-(3,4-diaminophenyl)propanoate
CID 122514005
pentan-3-yl 3-(3-aminophenyl)propanoate
CID 80701081
[2-(diethylamino)-2-oxoethyl] 3-(3-aminophenyl)propanoate
CID 80701327
methyl 2-[3-(3-aminophenyl)propanoyl-propan-2-ylamino]acetate
CID 80701573
ethyl 4-(3-aminophenyl)butanoate
CID 66895353
(4-fluorophenyl)methyl 3-(3-aminophenyl)propanoate
CID 80701666
[3-(methylamino)-3-oxopropyl] 2-(3-aminophenyl)acetate
CID 62500028
2-(2-methylimidazol-1-yl)ethyl 3-(3-aminophenyl)propanoate
CID 80700549
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-(3-aminophenyl)propanoate
CID 80695577

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-3-oxopropyl) 3-(3-aminophenyl)propanoate?
The IUPAC name of (3-methoxy-3-oxopropyl) 3-(3-aminophenyl)propanoate (CID 80701078) is (3-methoxy-3-oxopropyl) 3-(3-aminophenyl)propanoate.
What is the SMILES notation for (3-methoxy-3-oxopropyl) 3-(3-aminophenyl)propanoate?
The canonical SMILES for (3-methoxy-3-oxopropyl) 3-(3-aminophenyl)propanoate is COC(=O)CCOC(=O)CCc1cccc(N)c1.
What is the InChIKey of (3-methoxy-3-oxopropyl) 3-(3-aminophenyl)propanoate?
The InChIKey is WKKCADGMDIYBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-17-12(15)7-8-18-13(16)6-5-10-3-2-4-11(14)9-10/h2-4,9H,5-8,14H2,1H3.
What are the key properties of (3-methoxy-3-oxopropyl) 3-(3-aminophenyl)propanoate?
(3-methoxy-3-oxopropyl) 3-(3-aminophenyl)propanoate 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 (3-methoxy-3-oxopropyl) 3-(3-aminophenyl)propanoate is sourced from PubChem (CID 80701078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).