3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoic acid

C12H13NO5 — CID 4652824

IUPAC3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(C=CC(=O)O)ccc1OCC(N)=O
InChIInChI=1S/C12H13NO5/c1-17-10-6-8(3-5-12(15)16)2-4-9(10)18-7-11(13)14/h2-6H,7H2,1H3,(H2,13,14)(H,15,16)
InChIKeyZDPCLIUSUWFDLB-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.66
Rot. Bonds6

About 3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoic acid

3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoic acid (PubChem CID 4652824) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoic acid
PubChem CID4652824
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(C=CC(=O)O)ccc1OCC(N)=O
InChIInChI=1S/C12H13NO5/c1-17-10-6-8(3-5-12(15)16)2-4-9(10)18-7-11(13)14/h2-6H,7H2,1H3,(H2,13,14)(H,15,16)
InChIKeyZDPCLIUSUWFDLB-UHFFFAOYSA-N
XLogP0.66
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]prop-2-enoic acid
CID 57361203
(E)-3-[4-(fluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 168908115
(2-amino-2-oxoethyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 6163287
(E)-3-[4-methoxy-3-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 29018494
chloro(methyl)mercury;3-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 67566046
(E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid;ethane;2-methylpropan-2-ol
CID 142376812
3-[3-methoxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]prop-2-enoic acid
CID 77022183
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(1,1-diphenylethyl)prop-2-enamide
CID 56523661
(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoic acid
CID 20534154
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(3,4-dimethylphenyl)prop-2-enamide
CID 36676916
2-[4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 8859274
2-[4-[(E)-ethoxyiminomethyl]-2-methoxyphenoxy]acetamide
CID 24542213

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoic acid (CID 4652824) is 3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoic acid is COc1cc(C=CC(=O)O)ccc1OCC(N)=O.
What is the InChIKey of 3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoic acid?
The InChIKey is ZDPCLIUSUWFDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-17-10-6-8(3-5-12(15)16)2-4-9(10)18-7-11(13)14/h2-6H,7H2,1H3,(H2,13,14)(H,15,16).
What are the key properties of 3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoic acid?
3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoic acid has a molecular weight of 251.24 g/mol, XLogP of 0.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 4652824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).