tert-butyl 3-(5-formyl-2-pyridinyl)prop-2-enoate

C13H15NO3 — CID 75077156

IUPACtert-butyl 3-(5-formyl-2-pyridinyl)prop-2-enoate
SMILESCC(C)(C)OC(=O)C=Cc1ccc(C=O)cn1
InChIInChI=1S/C13H15NO3/c1-13(2,3)17-12(16)7-6-11-5-4-10(9-15)8-14-11/h4-9H,1-3H3
InChIKeyGXVOJRHCNNMQCZ-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.25
Rot. Bonds3

About tert-butyl 3-(5-formyl-2-pyridinyl)prop-2-enoate

tert-butyl 3-(5-formyl-2-pyridinyl)prop-2-enoate (PubChem CID 75077156) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is tert-butyl 3-(5-formyl-2-pyridinyl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 3-(5-formyl-2-pyridinyl)prop-2-enoate
PubChem CID75077156
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Nametert-butyl 3-(5-formyl-2-pyridinyl)prop-2-enoate
SMILESCC(C)(C)OC(=O)C=Cc1ccc(C=O)cn1
InChIInChI=1S/C13H15NO3/c1-13(2,3)17-12(16)7-6-11-5-4-10(9-15)8-14-11/h4-9H,1-3H3
InChIKeyGXVOJRHCNNMQCZ-UHFFFAOYSA-N
XLogP2.25
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(4-formylphenyl)prop-2-enoate
CID 54147604
tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 68895336
tert-butyl 3-(6-chloro-3-pyridinyl)prop-2-enoate
CID 91411013
tert-butyl 3-pyrazin-2-ylprop-2-enoate
CID 72519066
tert-butyl (E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoate
CID 101415549
tert-butyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 11458639
tert-butyl prop-2-enoate;terephthalaldehyde
CID 174337591
tert-butyl (E)-3-[5-[(E)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enoate
CID 44817761
tert-butyl (E)-3-[5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-pyridinyl]prop-2-enoate
CID 102051609
tert-butyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 44571369
tert-butyl 3-[4-(4-hydroxyphenyl)phenyl]prop-2-enoate
CID 151965214
1-methyl-4-[6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-pyridinyl]pyrrolidine-3-carboxylic acid
CID 59454255

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-formyl-2-pyridinyl)prop-2-enoate?
The IUPAC name of tert-butyl 3-(5-formyl-2-pyridinyl)prop-2-enoate (CID 75077156) is tert-butyl 3-(5-formyl-2-pyridinyl)prop-2-enoate.
What is the SMILES notation for tert-butyl 3-(5-formyl-2-pyridinyl)prop-2-enoate?
The canonical SMILES for tert-butyl 3-(5-formyl-2-pyridinyl)prop-2-enoate is CC(C)(C)OC(=O)C=Cc1ccc(C=O)cn1.
What is the InChIKey of tert-butyl 3-(5-formyl-2-pyridinyl)prop-2-enoate?
The InChIKey is GXVOJRHCNNMQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-13(2,3)17-12(16)7-6-11-5-4-10(9-15)8-14-11/h4-9H,1-3H3.
What are the key properties of tert-butyl 3-(5-formyl-2-pyridinyl)prop-2-enoate?
tert-butyl 3-(5-formyl-2-pyridinyl)prop-2-enoate has a molecular weight of 233.27 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-formyl-2-pyridinyl)prop-2-enoate is sourced from PubChem (CID 75077156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).