tert-butyl 4-oxo-1,3,5,6,7,8,9,10,11,12,13,14-dodecahydrocyclododeca[c]pyridine-2-carboxylate

C20H33NO3 — CID 134945947

IUPACtert-butyl 4-oxo-1,3,5,6,7,8,9,10,11,12,13,14-dodecahydrocyclododeca[c]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)C2=C(CCCCCCCCCC2)C1
InChIInChI=1S/C20H33NO3/c1-20(2,3)24-19(23)21-14-16-12-10-8-6-4-5-7-9-11-13-17(16)18(22)15-21/h4-15H2,1-3H3
InChIKeyDMLQHNGIGLCKBR-UHFFFAOYSA-N
MW335.49 g/mol
LogP5.02
Rot. Bonds

About tert-butyl 4-oxo-1,3,5,6,7,8,9,10,11,12,13,14-dodecahydrocyclododeca[c]pyridine-2-carboxylate

tert-butyl 4-oxo-1,3,5,6,7,8,9,10,11,12,13,14-dodecahydrocyclododeca[c]pyridine-2-carboxylate (PubChem CID 134945947) has the molecular formula C20H33NO3 and a molecular weight of 335.49 g/mol. Its IUPAC name is tert-butyl 4-oxo-1,3,5,6,7,8,9,10,11,12,13,14-dodecahydrocyclododeca[c]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-oxo-1,3,5,6,7,8,9,10,11,12,13,14-dodecahydrocyclododeca[c]pyridine-2-carboxylate
PubChem CID134945947
Molecular FormulaC20H33NO3
Molecular Weight335.49 g/mol
Exact Mass335.25
IUPAC Nametert-butyl 4-oxo-1,3,5,6,7,8,9,10,11,12,13,14-dodecahydrocyclododeca[c]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)C2=C(CCCCCCCCCC2)C1
InChIInChI=1S/C20H33NO3/c1-20(2,3)24-19(23)21-14-16-12-10-8-6-4-5-7-9-11-13-17(16)18(22)15-21/h4-15H2,1-3H3
InChIKeyDMLQHNGIGLCKBR-UHFFFAOYSA-N
XLogP5.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.49
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-oxo-1,3,5,6,7,8,9,10,11,12,13,14-dodecahydrocyclododeca[c]pyridine-2-carboxylate?
The IUPAC name of tert-butyl 4-oxo-1,3,5,6,7,8,9,10,11,12,13,14-dodecahydrocyclododeca[c]pyridine-2-carboxylate (CID 134945947) is tert-butyl 4-oxo-1,3,5,6,7,8,9,10,11,12,13,14-dodecahydrocyclododeca[c]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 4-oxo-1,3,5,6,7,8,9,10,11,12,13,14-dodecahydrocyclododeca[c]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 4-oxo-1,3,5,6,7,8,9,10,11,12,13,14-dodecahydrocyclododeca[c]pyridine-2-carboxylate is CC(C)(C)OC(=O)N1CC(=O)C2=C(CCCCCCCCCC2)C1.
What is the InChIKey of tert-butyl 4-oxo-1,3,5,6,7,8,9,10,11,12,13,14-dodecahydrocyclododeca[c]pyridine-2-carboxylate?
The InChIKey is DMLQHNGIGLCKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO3/c1-20(2,3)24-19(23)21-14-16-12-10-8-6-4-5-7-9-11-13-17(16)18(22)15-21/h4-15H2,1-3H3.
What are the key properties of tert-butyl 4-oxo-1,3,5,6,7,8,9,10,11,12,13,14-dodecahydrocyclododeca[c]pyridine-2-carboxylate?
tert-butyl 4-oxo-1,3,5,6,7,8,9,10,11,12,13,14-dodecahydrocyclododeca[c]pyridine-2-carboxylate has a molecular weight of 335.49 g/mol, XLogP of 5.02, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-oxo-1,3,5,6,7,8,9,10,11,12,13,14-dodecahydrocyclododeca[c]pyridine-2-carboxylate is sourced from PubChem (CID 134945947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).