ditert-butyl 2H-pyridine-1,4-dicarboxylate

C15H23NO4 — CID 150752539

IUPACditert-butyl 2H-pyridine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)C1=CCN(C(=O)OC(C)(C)C)C=C1
InChIInChI=1S/C15H23NO4/c1-14(2,3)19-12(17)11-7-9-16(10-8-11)13(18)20-15(4,5)6/h7-9H,10H2,1-6H3
InChIKeyJWEFUENFMVKCGF-UHFFFAOYSA-N
MW281.35 g/mol
LogP3.02
Rot. Bonds1

About ditert-butyl 2H-pyridine-1,4-dicarboxylate

ditert-butyl 2H-pyridine-1,4-dicarboxylate (PubChem CID 150752539) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is ditert-butyl 2H-pyridine-1,4-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 2H-pyridine-1,4-dicarboxylate
PubChem CID150752539
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Nameditert-butyl 2H-pyridine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)C1=CCN(C(=O)OC(C)(C)C)C=C1
InChIInChI=1S/C15H23NO4/c1-14(2,3)19-12(17)11-7-9-16(10-8-11)13(18)20-15(4,5)6/h7-9H,10H2,1-6H3
InChIKeyJWEFUENFMVKCGF-UHFFFAOYSA-N
XLogP3.02
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 67391440
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tert-butyl 2H-pyridine-1-carboxylate
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1-O-tert-butyl 4-O-methyl 2H-pyridine-1,4-dicarboxylate;methyl N-(1-imidazol-1-yl-3-methylbut-1-en-2-yl)carbamate
CID 161167614
tert-butyl 4-[6-(1-hydroxyethyl)-3-pyridinyl]-2H-pyridine-1-carboxylate
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tert-butyl 3-methyl-2H-azete-1-carboxylate
CID 163575848
tert-butyl 3-(oxomethylidene)-2H-pyrrole-1-carboxylate
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ditert-butyl 5H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 70125768
tert-butyl 3-methylidene-2H-azepine-1-carboxylate
CID 174174462
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrrol-3-ylidene]acetic acid
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CID 58545566
CID 58545566
tert-butyl 2,5-dihydropyrrole-1-carboxylate;ethane
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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2H-pyridine-1,4-dicarboxylate?
The IUPAC name of ditert-butyl 2H-pyridine-1,4-dicarboxylate (CID 150752539) is ditert-butyl 2H-pyridine-1,4-dicarboxylate.
What is the SMILES notation for ditert-butyl 2H-pyridine-1,4-dicarboxylate?
The canonical SMILES for ditert-butyl 2H-pyridine-1,4-dicarboxylate is CC(C)(C)OC(=O)C1=CCN(C(=O)OC(C)(C)C)C=C1.
What is the InChIKey of ditert-butyl 2H-pyridine-1,4-dicarboxylate?
The InChIKey is JWEFUENFMVKCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-14(2,3)19-12(17)11-7-9-16(10-8-11)13(18)20-15(4,5)6/h7-9H,10H2,1-6H3.
What are the key properties of ditert-butyl 2H-pyridine-1,4-dicarboxylate?
ditert-butyl 2H-pyridine-1,4-dicarboxylate has a molecular weight of 281.35 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2H-pyridine-1,4-dicarboxylate is sourced from PubChem (CID 150752539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).