1-O-tert-butyl 5-O-methyl 3,6-dihydro-2H-pyridine-1,5-dicarboxylate

C12H19NO4 — CID 11128444

IUPAC1-O-tert-butyl 5-O-methyl 3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESCOC(=O)C1=CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H19NO4/c1-12(2,3)17-11(15)13-7-5-6-9(8-13)10(14)16-4/h6H,5,7-8H2,1-4H3
InChIKeyOSEDCXAVONLPOJ-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.73
Rot. Bonds1

About 1-O-tert-butyl 5-O-methyl 3,6-dihydro-2H-pyridine-1,5-dicarboxylate

1-O-tert-butyl 5-O-methyl 3,6-dihydro-2H-pyridine-1,5-dicarboxylate (PubChem CID 11128444) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-methyl 3,6-dihydro-2H-pyridine-1,5-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-methyl 3,6-dihydro-2H-pyridine-1,5-dicarboxylate
PubChem CID11128444
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name1-O-tert-butyl 5-O-methyl 3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESCOC(=O)C1=CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H19NO4/c1-12(2,3)17-11(15)13-7-5-6-9(8-13)10(14)16-4/h6H,5,7-8H2,1-4H3
InChIKeyOSEDCXAVONLPOJ-UHFFFAOYSA-N
XLogP1.73
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Arecoline
CID 2230
Arecoline Hydrobromide
CID 9301
Arecoline hydrochloride
CID 6107
Pyridinium, 1,2,5,6-tetrahydro-3-(methoxycarbonyl)-1,1-dimethyl-, iodide (1:1)
CID 78313
3-Pyridinecarboxylic acid, 1,2,5,6-tetrahydro-1-ethyl-, methyl ester, hydrochloride
CID 3087494
Tert-butyl 4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylate
CID 10377658
5,6-Dihydro-2h-pyridine-1,3-dicarboxylic acid 1-ethyl ester 3-methyl ester
CID 10680085
1-(Ethoxycarbonyl)-1,2,5,6-tetrahydropyridine-3-carboxylic acid
CID 10726658
i-Propyl 1-methyl-1,2,5,6-tetrahydronicotinate
CID 25376
Pyridinium, 1,2,5,6-tetrahydro-3-carboxy-1,1-dimethyl-, iodide, isopropyl ester
CID 202602
1-Tert-butyl 3-ethyl 1,2,5,6-tetrahydropyridine-1,3-dicarboxylate
CID 11379830
1-Tert-butyl 4-methyl 1,2,3,6-tetrahydropyridine-1,4-dicarboxylate
CID 11806782

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-methyl 3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 5-O-methyl 3,6-dihydro-2H-pyridine-1,5-dicarboxylate (CID 11128444) is 1-O-tert-butyl 5-O-methyl 3,6-dihydro-2H-pyridine-1,5-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 5-O-methyl 3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 5-O-methyl 3,6-dihydro-2H-pyridine-1,5-dicarboxylate is COC(=O)C1=CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 5-O-methyl 3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The InChIKey is OSEDCXAVONLPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-12(2,3)17-11(15)13-7-5-6-9(8-13)10(14)16-4/h6H,5,7-8H2,1-4H3.
What are the key properties of 1-O-tert-butyl 5-O-methyl 3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
1-O-tert-butyl 5-O-methyl 3,6-dihydro-2H-pyridine-1,5-dicarboxylate has a molecular weight of 241.29 g/mol, XLogP of 1.73, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-methyl 3,6-dihydro-2H-pyridine-1,5-dicarboxylate is sourced from PubChem (CID 11128444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).