methyl 1-tert-butyl-3,6-dihydro-2H-pyridine-4-carboxylate

C11H19NO2 — CID 18694256

IUPACmethyl 1-tert-butyl-3,6-dihydro-2H-pyridine-4-carboxylate
SMILESCOC(=O)C1=CCN(C(C)(C)C)CC1
InChIInChI=1S/C11H19NO2/c1-11(2,3)12-7-5-9(6-8-12)10(13)14-4/h5H,6-8H2,1-4H3
InChIKeyDKQNTHILFIVABO-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.59
Rot. Bonds1

About methyl 1-tert-butyl-3,6-dihydro-2H-pyridine-4-carboxylate

methyl 1-tert-butyl-3,6-dihydro-2H-pyridine-4-carboxylate (PubChem CID 18694256) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is methyl 1-tert-butyl-3,6-dihydro-2H-pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-tert-butyl-3,6-dihydro-2H-pyridine-4-carboxylate
PubChem CID18694256
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Namemethyl 1-tert-butyl-3,6-dihydro-2H-pyridine-4-carboxylate
SMILESCOC(=O)C1=CCN(C(C)(C)C)CC1
InChIInChI=1S/C11H19NO2/c1-11(2,3)12-7-5-9(6-8-12)10(13)14-4/h5H,6-8H2,1-4H3
InChIKeyDKQNTHILFIVABO-UHFFFAOYSA-N
XLogP1.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-tert-butyl-3,6-dihydro-2H-pyridine-4-carboxylate?
The IUPAC name of methyl 1-tert-butyl-3,6-dihydro-2H-pyridine-4-carboxylate (CID 18694256) is methyl 1-tert-butyl-3,6-dihydro-2H-pyridine-4-carboxylate.
What is the SMILES notation for methyl 1-tert-butyl-3,6-dihydro-2H-pyridine-4-carboxylate?
The canonical SMILES for methyl 1-tert-butyl-3,6-dihydro-2H-pyridine-4-carboxylate is COC(=O)C1=CCN(C(C)(C)C)CC1.
What is the InChIKey of methyl 1-tert-butyl-3,6-dihydro-2H-pyridine-4-carboxylate?
The InChIKey is DKQNTHILFIVABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-11(2,3)12-7-5-9(6-8-12)10(13)14-4/h5H,6-8H2,1-4H3.
What are the key properties of methyl 1-tert-butyl-3,6-dihydro-2H-pyridine-4-carboxylate?
methyl 1-tert-butyl-3,6-dihydro-2H-pyridine-4-carboxylate has a molecular weight of 197.28 g/mol, XLogP of 1.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-tert-butyl-3,6-dihydro-2H-pyridine-4-carboxylate is sourced from PubChem (CID 18694256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).