tert-butyl 3-(6-methyl-3-pyridinyl)prop-2-ynoate

C13H15NO2 — CID 165467310

IUPACtert-butyl 3-(6-methyl-3-pyridinyl)prop-2-ynoate
SMILESCc1ccc(C#CC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C13H15NO2/c1-10-5-6-11(9-14-10)7-8-12(15)16-13(2,3)4/h5-6,9H,1-4H3
InChIKeyMRRYGSNKPGADNA-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.08
Rot. Bonds

About tert-butyl 3-(6-methyl-3-pyridinyl)prop-2-ynoate

tert-butyl 3-(6-methyl-3-pyridinyl)prop-2-ynoate (PubChem CID 165467310) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is tert-butyl 3-(6-methyl-3-pyridinyl)prop-2-ynoate.

Molecular Properties

Compound Nametert-butyl 3-(6-methyl-3-pyridinyl)prop-2-ynoate
PubChem CID165467310
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Nametert-butyl 3-(6-methyl-3-pyridinyl)prop-2-ynoate
SMILESCc1ccc(C#CC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C13H15NO2/c1-10-5-6-11(9-14-10)7-8-12(15)16-13(2,3)4/h5-6,9H,1-4H3
InChIKeyMRRYGSNKPGADNA-UHFFFAOYSA-N
XLogP2.08
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(6-methyl-3-pyridinyl)prop-2-ynoate?
The IUPAC name of tert-butyl 3-(6-methyl-3-pyridinyl)prop-2-ynoate (CID 165467310) is tert-butyl 3-(6-methyl-3-pyridinyl)prop-2-ynoate.
What is the SMILES notation for tert-butyl 3-(6-methyl-3-pyridinyl)prop-2-ynoate?
The canonical SMILES for tert-butyl 3-(6-methyl-3-pyridinyl)prop-2-ynoate is Cc1ccc(C#CC(=O)OC(C)(C)C)cn1.
What is the InChIKey of tert-butyl 3-(6-methyl-3-pyridinyl)prop-2-ynoate?
The InChIKey is MRRYGSNKPGADNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-10-5-6-11(9-14-10)7-8-12(15)16-13(2,3)4/h5-6,9H,1-4H3.
What are the key properties of tert-butyl 3-(6-methyl-3-pyridinyl)prop-2-ynoate?
tert-butyl 3-(6-methyl-3-pyridinyl)prop-2-ynoate has a molecular weight of 217.27 g/mol, XLogP of 2.08, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(6-methyl-3-pyridinyl)prop-2-ynoate is sourced from PubChem (CID 165467310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).