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

C13H21NO4 — CID 11379830

IUPAC1-O-tert-butyl 5-O-ethyl 3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESCCOC(=O)C1=CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H21NO4/c1-5-17-11(15)10-7-6-8-14(9-10)12(16)18-13(2,3)4/h7H,5-6,8-9H2,1-4H3
InChIKeyIVNUBOCYWQLYLA-UHFFFAOYSA-N
MW255.31 g/mol
LogP2.12
Rot. Bonds2

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

1-O-tert-butyl 5-O-ethyl 3,6-dihydro-2H-pyridine-1,5-dicarboxylate (PubChem CID 11379830) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-ethyl 3,6-dihydro-2H-pyridine-1,5-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-ethyl 3,6-dihydro-2H-pyridine-1,5-dicarboxylate
PubChem CID11379830
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name1-O-tert-butyl 5-O-ethyl 3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESCCOC(=O)C1=CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H21NO4/c1-5-17-11(15)10-7-6-8-14(9-10)12(16)18-13(2,3)4/h7H,5-6,8-9H2,1-4H3
InChIKeyIVNUBOCYWQLYLA-UHFFFAOYSA-N
XLogP2.12
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 5-(1-ethoxy-2-methyl-1-oxohex-3-en-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 176943101
tert-butyl 5-amino-3,6-dihydro-2H-pyridine-1-carboxylate
CID 146855386
tert-butyl 5-(2-aminoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 117205667
1-O-tert-butyl 4-O-methyl 2,3,6,7-tetrahydroazepine-1,4-dicarboxylate
CID 170172213
1-O-tert-butyl 4-O-ethyl 2,3-dihydropyrrole-1,4-dicarboxylate
CID 11806783
1-O-tert-butyl 4-O-ethyl 5-amino-3,6-dihydro-2H-pyridine-1,4-dicarboxylate
CID 54757010
ethyl 5-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 106316934
tert-butyl 5-[acetyl-(2-methylphenyl)carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 91408802
tert-butyl 5-(3-oxopropanimidoyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 176943031
tert-butyl 5-(3-methoxy-3-oxopropanimidoyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 176942575
tert-butyl 5-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162618656
ethyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71598883

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-ethyl 3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 5-O-ethyl 3,6-dihydro-2H-pyridine-1,5-dicarboxylate (CID 11379830) is 1-O-tert-butyl 5-O-ethyl 3,6-dihydro-2H-pyridine-1,5-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 5-O-ethyl 3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 5-O-ethyl 3,6-dihydro-2H-pyridine-1,5-dicarboxylate is CCOC(=O)C1=CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 5-O-ethyl 3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The InChIKey is IVNUBOCYWQLYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-5-17-11(15)10-7-6-8-14(9-10)12(16)18-13(2,3)4/h7H,5-6,8-9H2,1-4H3.
What are the key properties of 1-O-tert-butyl 5-O-ethyl 3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
1-O-tert-butyl 5-O-ethyl 3,6-dihydro-2H-pyridine-1,5-dicarboxylate has a molecular weight of 255.31 g/mol, XLogP of 2.12, 2 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-ethyl 3,6-dihydro-2H-pyridine-1,5-dicarboxylate is sourced from PubChem (CID 11379830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).