tert-butyl 8-oxo-2,3,4,4a,5,6,7,8a-octahydroquinoline-1-carboxylate

C14H23NO3 — CID 58739331

IUPACtert-butyl 8-oxo-2,3,4,4a,5,6,7,8a-octahydroquinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC2CCCC(=O)C21
InChIInChI=1S/C14H23NO3/c1-14(2,3)18-13(17)15-9-5-7-10-6-4-8-11(16)12(10)15/h10,12H,4-9H2,1-3H3
InChIKeyIRVBZJWDSYVWRA-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.76
Rot. Bonds

About tert-butyl 8-oxo-2,3,4,4a,5,6,7,8a-octahydroquinoline-1-carboxylate

tert-butyl 8-oxo-2,3,4,4a,5,6,7,8a-octahydroquinoline-1-carboxylate (PubChem CID 58739331) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is tert-butyl 8-oxo-2,3,4,4a,5,6,7,8a-octahydroquinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-oxo-2,3,4,4a,5,6,7,8a-octahydroquinoline-1-carboxylate
PubChem CID58739331
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Nametert-butyl 8-oxo-2,3,4,4a,5,6,7,8a-octahydroquinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC2CCCC(=O)C21
InChIInChI=1S/C14H23NO3/c1-14(2,3)18-13(17)15-9-5-7-10-6-4-8-11(16)12(10)15/h10,12H,4-9H2,1-3H3
InChIKeyIRVBZJWDSYVWRA-UHFFFAOYSA-N
XLogP2.76
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-oxo-2,3,4,4a,5,6,7,8a-octahydroquinoline-1-carboxylate?
The IUPAC name of tert-butyl 8-oxo-2,3,4,4a,5,6,7,8a-octahydroquinoline-1-carboxylate (CID 58739331) is tert-butyl 8-oxo-2,3,4,4a,5,6,7,8a-octahydroquinoline-1-carboxylate.
What is the SMILES notation for tert-butyl 8-oxo-2,3,4,4a,5,6,7,8a-octahydroquinoline-1-carboxylate?
The canonical SMILES for tert-butyl 8-oxo-2,3,4,4a,5,6,7,8a-octahydroquinoline-1-carboxylate is CC(C)(C)OC(=O)N1CCCC2CCCC(=O)C21.
What is the InChIKey of tert-butyl 8-oxo-2,3,4,4a,5,6,7,8a-octahydroquinoline-1-carboxylate?
The InChIKey is IRVBZJWDSYVWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-14(2,3)18-13(17)15-9-5-7-10-6-4-8-11(16)12(10)15/h10,12H,4-9H2,1-3H3.
What are the key properties of tert-butyl 8-oxo-2,3,4,4a,5,6,7,8a-octahydroquinoline-1-carboxylate?
tert-butyl 8-oxo-2,3,4,4a,5,6,7,8a-octahydroquinoline-1-carboxylate has a molecular weight of 253.34 g/mol, XLogP of 2.76, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-oxo-2,3,4,4a,5,6,7,8a-octahydroquinoline-1-carboxylate is sourced from PubChem (CID 58739331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).