tert-butyl 3-prop-2-enylpyridine-2-carboxylate

C13H17NO2 — CID 139490009

IUPACtert-butyl 3-prop-2-enylpyridine-2-carboxylate
SMILESC=CCc1cccnc1C(=O)OC(C)(C)C
InChIInChI=1S/C13H17NO2/c1-5-7-10-8-6-9-14-11(10)12(15)16-13(2,3)4/h5-6,8-9H,1,7H2,2-4H3
InChIKeyMYZPENIYZLLTCJ-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.77
Rot. Bonds3

About tert-butyl 3-prop-2-enylpyridine-2-carboxylate

tert-butyl 3-prop-2-enylpyridine-2-carboxylate (PubChem CID 139490009) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is tert-butyl 3-prop-2-enylpyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-prop-2-enylpyridine-2-carboxylate
PubChem CID139490009
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Nametert-butyl 3-prop-2-enylpyridine-2-carboxylate
SMILESC=CCc1cccnc1C(=O)OC(C)(C)C
InChIInChI=1S/C13H17NO2/c1-5-7-10-8-6-9-14-11(10)12(15)16-13(2,3)4/h5-6,8-9H,1,7H2,2-4H3
InChIKeyMYZPENIYZLLTCJ-UHFFFAOYSA-N
XLogP2.77
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-prop-2-enylpyridine-2-carboxylate?
The IUPAC name of tert-butyl 3-prop-2-enylpyridine-2-carboxylate (CID 139490009) is tert-butyl 3-prop-2-enylpyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 3-prop-2-enylpyridine-2-carboxylate?
The canonical SMILES for tert-butyl 3-prop-2-enylpyridine-2-carboxylate is C=CCc1cccnc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-prop-2-enylpyridine-2-carboxylate?
The InChIKey is MYZPENIYZLLTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-5-7-10-8-6-9-14-11(10)12(15)16-13(2,3)4/h5-6,8-9H,1,7H2,2-4H3.
What are the key properties of tert-butyl 3-prop-2-enylpyridine-2-carboxylate?
tert-butyl 3-prop-2-enylpyridine-2-carboxylate has a molecular weight of 219.28 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-prop-2-enylpyridine-2-carboxylate is sourced from PubChem (CID 139490009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).