methyl 2-formyl-3-(2-methoxy-4-pyridinyl)propanoate

C11H13NO4 — CID 88621227

IUPACmethyl 2-formyl-3-(2-methoxy-4-pyridinyl)propanoate
SMILESCOC(=O)C(C=O)Cc1ccnc(OC)c1
InChIInChI=1S/C11H13NO4/c1-15-10-6-8(3-4-12-10)5-9(7-13)11(14)16-2/h3-4,6-7,9H,5H2,1-2H3
InChIKeyOAMDEPIEAXWQJU-UHFFFAOYSA-N
MW223.23 g/mol
LogP0.62
Rot. Bonds5

About methyl 2-formyl-3-(2-methoxy-4-pyridinyl)propanoate

methyl 2-formyl-3-(2-methoxy-4-pyridinyl)propanoate (PubChem CID 88621227) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is methyl 2-formyl-3-(2-methoxy-4-pyridinyl)propanoate.

Molecular Properties

Compound Namemethyl 2-formyl-3-(2-methoxy-4-pyridinyl)propanoate
PubChem CID88621227
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Namemethyl 2-formyl-3-(2-methoxy-4-pyridinyl)propanoate
SMILESCOC(=O)C(C=O)Cc1ccnc(OC)c1
InChIInChI=1S/C11H13NO4/c1-15-10-6-8(3-4-12-10)5-9(7-13)11(14)16-2/h3-4,6-7,9H,5H2,1-2H3
InChIKeyOAMDEPIEAXWQJU-UHFFFAOYSA-N
XLogP0.62
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-3-(2-methoxy-4-pyridinyl)-2-methylpropanoate
CID 122545540
ethyl (2R)-2-amino-3-(2-methoxy-4-pyridinyl)propanoate
CID 124559660
(2S)-1-(2-methoxy-4-pyridinyl)propan-2-amine
CID 96849754
methyl 2-[(4-fluorophenyl)methyl]-3-oxopropanoate
CID 175668864
ethyl 3-[(2-methoxy-4-pyridinyl)methylamino]propanoate
CID 62990254
2-[(2-methoxy-4-pyridinyl)methylamino]-N-propan-2-ylacetamide
CID 62990968
(E)-4-[(2-methoxy-4-pyridinyl)methylamino]-4-oxobut-2-enoic acid
CID 55141133
(2S)-2-amino-N-[(2-methoxy-4-pyridinyl)methyl]pentanamide
CID 107569644
2-[(2-methoxy-4-pyridinyl)methylamino]-N-pentan-2-ylacetamide
CID 62989363
3-[(2-methoxy-4-pyridinyl)methylamino]-N,N-dimethylpropanamide
CID 62989370
(Z)-4-[(2-methoxy-4-pyridinyl)methylamino]-2-methylbut-2-enoic acid
CID 103250162
2-[(2-methoxy-4-pyridinyl)methylsulfamoyl]propanoic acid
CID 55141905

Frequently Asked Questions

What is the IUPAC name of methyl 2-formyl-3-(2-methoxy-4-pyridinyl)propanoate?
The IUPAC name of methyl 2-formyl-3-(2-methoxy-4-pyridinyl)propanoate (CID 88621227) is methyl 2-formyl-3-(2-methoxy-4-pyridinyl)propanoate.
What is the SMILES notation for methyl 2-formyl-3-(2-methoxy-4-pyridinyl)propanoate?
The canonical SMILES for methyl 2-formyl-3-(2-methoxy-4-pyridinyl)propanoate is COC(=O)C(C=O)Cc1ccnc(OC)c1.
What is the InChIKey of methyl 2-formyl-3-(2-methoxy-4-pyridinyl)propanoate?
The InChIKey is OAMDEPIEAXWQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-15-10-6-8(3-4-12-10)5-9(7-13)11(14)16-2/h3-4,6-7,9H,5H2,1-2H3.
What are the key properties of methyl 2-formyl-3-(2-methoxy-4-pyridinyl)propanoate?
methyl 2-formyl-3-(2-methoxy-4-pyridinyl)propanoate has a molecular weight of 223.23 g/mol, XLogP of 0.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-formyl-3-(2-methoxy-4-pyridinyl)propanoate is sourced from PubChem (CID 88621227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).