6-O-tert-butyl 5-O-methyl 1,2,3,6-tetrahydropyridine-5,6-dicarboxylate

C12H19NO4 — CID 149019352

IUPAC6-O-tert-butyl 5-O-methyl 1,2,3,6-tetrahydropyridine-5,6-dicarboxylate
SMILESCOC(=O)C1=CCCNC1C(=O)OC(C)(C)C
InChIInChI=1S/C12H19NO4/c1-12(2,3)17-11(15)9-8(10(14)16-4)6-5-7-13-9/h6,9,13H,5,7H2,1-4H3
InChIKeyQDDVGQLPVOHWJS-UHFFFAOYSA-N
MW241.29 g/mol
LogP0.79
Rot. Bonds2

About 6-O-tert-butyl 5-O-methyl 1,2,3,6-tetrahydropyridine-5,6-dicarboxylate

6-O-tert-butyl 5-O-methyl 1,2,3,6-tetrahydropyridine-5,6-dicarboxylate (PubChem CID 149019352) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 6-O-tert-butyl 5-O-methyl 1,2,3,6-tetrahydropyridine-5,6-dicarboxylate.

Molecular Properties

Compound Name6-O-tert-butyl 5-O-methyl 1,2,3,6-tetrahydropyridine-5,6-dicarboxylate
PubChem CID149019352
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name6-O-tert-butyl 5-O-methyl 1,2,3,6-tetrahydropyridine-5,6-dicarboxylate
SMILESCOC(=O)C1=CCCNC1C(=O)OC(C)(C)C
InChIInChI=1S/C12H19NO4/c1-12(2,3)17-11(15)9-8(10(14)16-4)6-5-7-13-9/h6,9,13H,5,7H2,1-4H3
InChIKeyQDDVGQLPVOHWJS-UHFFFAOYSA-N
XLogP0.79
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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methyl (5R)-5-tert-butylcyclopentene-1-carboxylate
CID 101263082
dimethyl cyclopent-2-ene-1,2-dicarboxylate
CID 14936178
2-O-tert-butyl 4-O-methyl (2R)-1-acetyl-2,3-dihydropyrrole-2,4-dicarboxylate
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methyl (4Z,6aS,10aS)-1,2,3,6,6a,7,8,9,10,10a-decahydro-1-benzazocine-5-carboxylate
CID 144745524
1-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxylic acid
CID 21076224
tert-butyl (2R)-azetidine-2-carboxylate;hydrochloride
CID 146049865
tert-butyl 5-(hydroxymethyl)cyclopentene-1-carboxylate
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1-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,4,4a,5,6,7-octahydroisoquinoline-4-carboxylic acid
CID 18007902
9-O-tert-butyl 8-O-methyl 2-thia-9-azabicyclo[3.3.1]non-7-ene-8,9-dicarboxylate
CID 152781245
methyl (1E)-9-[(2E)-2-methoxycarbonylcyclonon-2-en-1-yl]cyclononene-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 6-O-tert-butyl 5-O-methyl 1,2,3,6-tetrahydropyridine-5,6-dicarboxylate?
The IUPAC name of 6-O-tert-butyl 5-O-methyl 1,2,3,6-tetrahydropyridine-5,6-dicarboxylate (CID 149019352) is 6-O-tert-butyl 5-O-methyl 1,2,3,6-tetrahydropyridine-5,6-dicarboxylate.
What is the SMILES notation for 6-O-tert-butyl 5-O-methyl 1,2,3,6-tetrahydropyridine-5,6-dicarboxylate?
The canonical SMILES for 6-O-tert-butyl 5-O-methyl 1,2,3,6-tetrahydropyridine-5,6-dicarboxylate is COC(=O)C1=CCCNC1C(=O)OC(C)(C)C.
What is the InChIKey of 6-O-tert-butyl 5-O-methyl 1,2,3,6-tetrahydropyridine-5,6-dicarboxylate?
The InChIKey is QDDVGQLPVOHWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-12(2,3)17-11(15)9-8(10(14)16-4)6-5-7-13-9/h6,9,13H,5,7H2,1-4H3.
What are the key properties of 6-O-tert-butyl 5-O-methyl 1,2,3,6-tetrahydropyridine-5,6-dicarboxylate?
6-O-tert-butyl 5-O-methyl 1,2,3,6-tetrahydropyridine-5,6-dicarboxylate has a molecular weight of 241.29 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-tert-butyl 5-O-methyl 1,2,3,6-tetrahydropyridine-5,6-dicarboxylate is sourced from PubChem (CID 149019352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).