tert-butyl 5-ethyl-3,4-dihydro-2H-pyridine-1-carboxylate

C12H21NO2 — CID 90832247

IUPACtert-butyl 5-ethyl-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCCC1=CN(C(=O)OC(C)(C)C)CCC1
InChIInChI=1S/C12H21NO2/c1-5-10-7-6-8-13(9-10)11(14)15-12(2,3)4/h9H,5-8H2,1-4H3
InChIKeyIBJHXHREDJZGMY-UHFFFAOYSA-N
MW211.30 g/mol
LogP3.31
Rot. Bonds1

About tert-butyl 5-ethyl-3,4-dihydro-2H-pyridine-1-carboxylate

tert-butyl 5-ethyl-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 90832247) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is tert-butyl 5-ethyl-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-ethyl-3,4-dihydro-2H-pyridine-1-carboxylate
PubChem CID90832247
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Nametert-butyl 5-ethyl-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCCC1=CN(C(=O)OC(C)(C)C)CCC1
InChIInChI=1S/C12H21NO2/c1-5-10-7-6-8-13(9-10)11(14)15-12(2,3)4/h9H,5-8H2,1-4H3
InChIKeyIBJHXHREDJZGMY-UHFFFAOYSA-N
XLogP3.31
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-ethyl-3,4-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-ethyl-3,4-dihydro-2H-pyridine-1-carboxylate (CID 90832247) is tert-butyl 5-ethyl-3,4-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-ethyl-3,4-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-ethyl-3,4-dihydro-2H-pyridine-1-carboxylate is CCC1=CN(C(=O)OC(C)(C)C)CCC1.
What is the InChIKey of tert-butyl 5-ethyl-3,4-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is IBJHXHREDJZGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-5-10-7-6-8-13(9-10)11(14)15-12(2,3)4/h9H,5-8H2,1-4H3.
What are the key properties of tert-butyl 5-ethyl-3,4-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 5-ethyl-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 211.30 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-ethyl-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 90832247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).