2-[3-(3-aminophenyl)propanoyloxy]acetic acid

C11H13NO4 — CID 80701511

IUPAC2-[3-(3-aminophenyl)propanoyloxy]acetic acid
SMILESNc1cccc(CCC(=O)OCC(=O)O)c1
InChIInChI=1S/C11H13NO4/c12-9-3-1-2-8(6-9)4-5-11(15)16-7-10(13)14/h1-3,6H,4-5,7,12H2,(H,13,14)
InChIKeyBYFZJZRDWYHHEZ-UHFFFAOYSA-N
MW223.23 g/mol
LogP0.83
Rot. Bonds5

About 2-[3-(3-aminophenyl)propanoyloxy]acetic acid

2-[3-(3-aminophenyl)propanoyloxy]acetic acid (PubChem CID 80701511) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 2-[3-(3-aminophenyl)propanoyloxy]acetic acid.

Molecular Properties

Compound Name2-[3-(3-aminophenyl)propanoyloxy]acetic acid
PubChem CID80701511
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name2-[3-(3-aminophenyl)propanoyloxy]acetic acid
SMILESNc1cccc(CCC(=O)OCC(=O)O)c1
InChIInChI=1S/C11H13NO4/c12-9-3-1-2-8(6-9)4-5-11(15)16-7-10(13)14/h1-3,6H,4-5,7,12H2,(H,13,14)
InChIKeyBYFZJZRDWYHHEZ-UHFFFAOYSA-N
XLogP0.83
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(diethylamino)-2-oxoethyl] 3-(3-aminophenyl)propanoate
CID 80701327
4-hydroxybutyl 3-(3-aminophenyl)propanoate
CID 80700713
(3-methoxy-3-oxopropyl) 3-(3-aminophenyl)propanoate
CID 80701078
(4-fluorophenyl)methyl 3-(3-aminophenyl)propanoate
CID 80701666
[2-(3-methylbutylamino)-2-oxoethyl] 3-(3-aminophenyl)propanoate
CID 80695575
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-(3-aminophenyl)propanoate
CID 80695577
[2-(cyclopentylamino)-2-oxoethyl] 3-(3-aminophenyl)propanoate
CID 80695406
4-(3-aminophenyl)butanoic acid;hydrochloride
CID 11715486
pentan-3-yl 3-(3-aminophenyl)propanoate
CID 80701081
(2-fluorophenyl)methyl 3-(3-aminophenyl)propanoate
CID 80700899
ethyl 4-(3-aminophenyl)butanoate
CID 66895353
ethyl 5-(3-aminophenyl)pentanoate
CID 11775691

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-aminophenyl)propanoyloxy]acetic acid?
The IUPAC name of 2-[3-(3-aminophenyl)propanoyloxy]acetic acid (CID 80701511) is 2-[3-(3-aminophenyl)propanoyloxy]acetic acid.
What is the SMILES notation for 2-[3-(3-aminophenyl)propanoyloxy]acetic acid?
The canonical SMILES for 2-[3-(3-aminophenyl)propanoyloxy]acetic acid is Nc1cccc(CCC(=O)OCC(=O)O)c1.
What is the InChIKey of 2-[3-(3-aminophenyl)propanoyloxy]acetic acid?
The InChIKey is BYFZJZRDWYHHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c12-9-3-1-2-8(6-9)4-5-11(15)16-7-10(13)14/h1-3,6H,4-5,7,12H2,(H,13,14).
What are the key properties of 2-[3-(3-aminophenyl)propanoyloxy]acetic acid?
2-[3-(3-aminophenyl)propanoyloxy]acetic acid has a molecular weight of 223.23 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-aminophenyl)propanoyloxy]acetic acid is sourced from PubChem (CID 80701511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).