tert-butyl 3,4,4a,5,6,7,8,8a-octahydro-2H-1,7-naphthyridine-1-carboxylate

C13H24N2O2 — CID 83487970

IUPACtert-butyl 3,4,4a,5,6,7,8,8a-octahydro-2H-1,7-naphthyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC2CCNCC21
InChIInChI=1S/C13H24N2O2/c1-13(2,3)17-12(16)15-8-4-5-10-6-7-14-9-11(10)15/h10-11,14H,4-9H2,1-3H3
InChIKeyDJXLGFSOLWLQJM-UHFFFAOYSA-N
MW240.35 g/mol
LogP2.00
Rot. Bonds

About tert-butyl 3,4,4a,5,6,7,8,8a-octahydro-2H-1,7-naphthyridine-1-carboxylate

tert-butyl 3,4,4a,5,6,7,8,8a-octahydro-2H-1,7-naphthyridine-1-carboxylate (PubChem CID 83487970) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is tert-butyl 3,4,4a,5,6,7,8,8a-octahydro-2H-1,7-naphthyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,4,4a,5,6,7,8,8a-octahydro-2H-1,7-naphthyridine-1-carboxylate
PubChem CID83487970
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Nametert-butyl 3,4,4a,5,6,7,8,8a-octahydro-2H-1,7-naphthyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC2CCNCC21
InChIInChI=1S/C13H24N2O2/c1-13(2,3)17-12(16)15-8-4-5-10-6-7-14-9-11(10)15/h10-11,14H,4-9H2,1-3H3
InChIKeyDJXLGFSOLWLQJM-UHFFFAOYSA-N
XLogP2.00
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,4,4a,5,6,7,8,8a-octahydro-2H-1,7-naphthyridine-1-carboxylate?
The IUPAC name of tert-butyl 3,4,4a,5,6,7,8,8a-octahydro-2H-1,7-naphthyridine-1-carboxylate (CID 83487970) is tert-butyl 3,4,4a,5,6,7,8,8a-octahydro-2H-1,7-naphthyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 3,4,4a,5,6,7,8,8a-octahydro-2H-1,7-naphthyridine-1-carboxylate?
The canonical SMILES for tert-butyl 3,4,4a,5,6,7,8,8a-octahydro-2H-1,7-naphthyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC2CCNCC21.
What is the InChIKey of tert-butyl 3,4,4a,5,6,7,8,8a-octahydro-2H-1,7-naphthyridine-1-carboxylate?
The InChIKey is DJXLGFSOLWLQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-13(2,3)17-12(16)15-8-4-5-10-6-7-14-9-11(10)15/h10-11,14H,4-9H2,1-3H3.
What are the key properties of tert-butyl 3,4,4a,5,6,7,8,8a-octahydro-2H-1,7-naphthyridine-1-carboxylate?
tert-butyl 3,4,4a,5,6,7,8,8a-octahydro-2H-1,7-naphthyridine-1-carboxylate has a molecular weight of 240.35 g/mol, XLogP of 2.00, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,4,4a,5,6,7,8,8a-octahydro-2H-1,7-naphthyridine-1-carboxylate is sourced from PubChem (CID 83487970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).