tert-butyl 2-methylidene-3,4-dihydropyridine-1-carboxylate

C11H17NO2 — CID 166448085

IUPACtert-butyl 2-methylidene-3,4-dihydropyridine-1-carboxylate
SMILESC=C1CCC=CN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H17NO2/c1-9-7-5-6-8-12(9)10(13)14-11(2,3)4/h6,8H,1,5,7H2,2-4H3
InChIKeyVFLSSAMTXIYHAN-UHFFFAOYSA-N
MW195.26 g/mol
LogP3.04
Rot. Bonds

About tert-butyl 2-methylidene-3,4-dihydropyridine-1-carboxylate

tert-butyl 2-methylidene-3,4-dihydropyridine-1-carboxylate (PubChem CID 166448085) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is tert-butyl 2-methylidene-3,4-dihydropyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methylidene-3,4-dihydropyridine-1-carboxylate
PubChem CID166448085
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Nametert-butyl 2-methylidene-3,4-dihydropyridine-1-carboxylate
SMILESC=C1CCC=CN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H17NO2/c1-9-7-5-6-8-12(9)10(13)14-11(2,3)4/h6,8H,1,5,7H2,2-4H3
InChIKeyVFLSSAMTXIYHAN-UHFFFAOYSA-N
XLogP3.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methylidene-3,4-dihydropyridine-1-carboxylate?
The IUPAC name of tert-butyl 2-methylidene-3,4-dihydropyridine-1-carboxylate (CID 166448085) is tert-butyl 2-methylidene-3,4-dihydropyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-methylidene-3,4-dihydropyridine-1-carboxylate?
The canonical SMILES for tert-butyl 2-methylidene-3,4-dihydropyridine-1-carboxylate is C=C1CCC=CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-methylidene-3,4-dihydropyridine-1-carboxylate?
The InChIKey is VFLSSAMTXIYHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-9-7-5-6-8-12(9)10(13)14-11(2,3)4/h6,8H,1,5,7H2,2-4H3.
What are the key properties of tert-butyl 2-methylidene-3,4-dihydropyridine-1-carboxylate?
tert-butyl 2-methylidene-3,4-dihydropyridine-1-carboxylate has a molecular weight of 195.26 g/mol, XLogP of 3.04, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methylidene-3,4-dihydropyridine-1-carboxylate is sourced from PubChem (CID 166448085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).