ethyl 3-hydroxy-3-(3-methyl-2-pyridinyl)prop-2-enoate

C11H13NO3 — CID 170923978

IUPACethyl 3-hydroxy-3-(3-methyl-2-pyridinyl)prop-2-enoate
SMILESCCOC(=O)C=C(O)c1ncccc1C
InChIInChI=1S/C11H13NO3/c1-3-15-10(14)7-9(13)11-8(2)5-4-6-12-11/h4-7,13H,3H2,1-2H3
InChIKeyUQTSPDGKCYZCPK-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.85
Rot. Bonds3

About ethyl 3-hydroxy-3-(3-methyl-2-pyridinyl)prop-2-enoate

ethyl 3-hydroxy-3-(3-methyl-2-pyridinyl)prop-2-enoate (PubChem CID 170923978) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is ethyl 3-hydroxy-3-(3-methyl-2-pyridinyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-3-(3-methyl-2-pyridinyl)prop-2-enoate
PubChem CID170923978
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Nameethyl 3-hydroxy-3-(3-methyl-2-pyridinyl)prop-2-enoate
SMILESCCOC(=O)C=C(O)c1ncccc1C
InChIInChI=1S/C11H13NO3/c1-3-15-10(14)7-9(13)11-8(2)5-4-6-12-11/h4-7,13H,3H2,1-2H3
InChIKeyUQTSPDGKCYZCPK-UHFFFAOYSA-N
XLogP1.85
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(3-methyl-2-pyridinyl)-2-oxoacetate
CID 53419388
ethyl (Z)-3-hydroxy-3-pyridin-4-ylprop-2-enoate
CID 54710377
ethyl 2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)acetate
CID 19261490
ethyl (E)-3-pyridin-2-ylbut-2-enoate
CID 22236931
3-methylpyridine-2-carboxylic acid;oxygen(2-);vanadium(4+)
CID 10058713
ethyl 3-hydroxy-3-(4-methylphenyl)prop-2-enoate
CID 71356233
ethyl 3-(2,6-dichlorophenyl)-3-hydroxyprop-2-enoate
CID 169410059
ethyl 3-pyridin-3-ylbut-2-enoate
CID 54400359
2-(3-methyl-2-pyridinyl)-2-oxoacetaldehyde
CID 130026238
ethyl 3-aminopyridine-2-carboxylate
CID 565054
ethane;methyl 3-methylpyridine-2-carboxylate
CID 166536861
ethyl 3-hydroxy-3-(4-iodophenyl)prop-2-enoate
CID 170922843

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-3-(3-methyl-2-pyridinyl)prop-2-enoate?
The IUPAC name of ethyl 3-hydroxy-3-(3-methyl-2-pyridinyl)prop-2-enoate (CID 170923978) is ethyl 3-hydroxy-3-(3-methyl-2-pyridinyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-hydroxy-3-(3-methyl-2-pyridinyl)prop-2-enoate?
The canonical SMILES for ethyl 3-hydroxy-3-(3-methyl-2-pyridinyl)prop-2-enoate is CCOC(=O)C=C(O)c1ncccc1C.
What is the InChIKey of ethyl 3-hydroxy-3-(3-methyl-2-pyridinyl)prop-2-enoate?
The InChIKey is UQTSPDGKCYZCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-3-15-10(14)7-9(13)11-8(2)5-4-6-12-11/h4-7,13H,3H2,1-2H3.
What are the key properties of ethyl 3-hydroxy-3-(3-methyl-2-pyridinyl)prop-2-enoate?
ethyl 3-hydroxy-3-(3-methyl-2-pyridinyl)prop-2-enoate has a molecular weight of 207.23 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-3-(3-methyl-2-pyridinyl)prop-2-enoate is sourced from PubChem (CID 170923978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).