(2,3-dimethoxyphenyl) 3-aminopropanoate

C11H15NO4 — CID 94259654

IUPAC(2,3-dimethoxyphenyl) 3-aminopropanoate
SMILESCOc1cccc(OC(=O)CCN)c1OC
InChIInChI=1S/C11H15NO4/c1-14-8-4-3-5-9(11(8)15-2)16-10(13)6-7-12/h3-5H,6-7,12H2,1-2H3
InChIKeyZZONNPTZXYPBBG-UHFFFAOYSA-N
MW225.24 g/mol
LogP0.96
Rot. Bonds5

About (2,3-dimethoxyphenyl) 3-aminopropanoate

(2,3-dimethoxyphenyl) 3-aminopropanoate (PubChem CID 94259654) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is (2,3-dimethoxyphenyl) 3-aminopropanoate.

Molecular Properties

Compound Name(2,3-dimethoxyphenyl) 3-aminopropanoate
PubChem CID94259654
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name(2,3-dimethoxyphenyl) 3-aminopropanoate
SMILESCOc1cccc(OC(=O)CCN)c1OC
InChIInChI=1S/C11H15NO4/c1-14-8-4-3-5-9(11(8)15-2)16-10(13)6-7-12/h3-5H,6-7,12H2,1-2H3
InChIKeyZZONNPTZXYPBBG-UHFFFAOYSA-N
XLogP0.96
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-butanoyloxy-3-methoxyphenyl) butanoate
CID 140675737
(2,3-dimethoxyphenyl) methyl carbonate
CID 19833381
bis(2,6-dimethoxyphenyl) butanedioate
CID 91737376
(3-methoxy-2-pentanoyloxyphenyl) pentanoate
CID 90032115
(2,3-dimethoxyphenyl) 2-(methoxycarbonylamino)acetate
CID 67865616
(2-heptanoyloxy-3-methoxyphenyl) heptanoate
CID 90024942
(2-methoxy-4-methylphenyl) 3-aminopropanoate
CID 94256158
naphthalen-1-yl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 8779641
(3-methoxyphenyl) 3-aminopropanoate
CID 94254189
1-O-methyl 4-O-naphthalen-1-yl butanedioate
CID 6611153
3-(2,3-dimethoxyphenoxy)butan-1-amine
CID 112508081
1,2,3-trimethoxybenzene;hydrofluoride
CID 174818666

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethoxyphenyl) 3-aminopropanoate?
The IUPAC name of (2,3-dimethoxyphenyl) 3-aminopropanoate (CID 94259654) is (2,3-dimethoxyphenyl) 3-aminopropanoate.
What is the SMILES notation for (2,3-dimethoxyphenyl) 3-aminopropanoate?
The canonical SMILES for (2,3-dimethoxyphenyl) 3-aminopropanoate is COc1cccc(OC(=O)CCN)c1OC.
What is the InChIKey of (2,3-dimethoxyphenyl) 3-aminopropanoate?
The InChIKey is ZZONNPTZXYPBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-14-8-4-3-5-9(11(8)15-2)16-10(13)6-7-12/h3-5H,6-7,12H2,1-2H3.
What are the key properties of (2,3-dimethoxyphenyl) 3-aminopropanoate?
(2,3-dimethoxyphenyl) 3-aminopropanoate has a molecular weight of 225.24 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethoxyphenyl) 3-aminopropanoate is sourced from PubChem (CID 94259654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).