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

C13H22N2O2 — CID 174848974

IUPACtert-butyl 2,3,4,4a,5,7-hexahydro-1H-1,6-naphthyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C2NCCCC2C1
InChIInChI=1S/C13H22N2O2/c1-13(2,3)17-12(16)15-8-6-11-10(9-15)5-4-7-14-11/h6,10,14H,4-5,7-9H2,1-3H3
InChIKeyWBMUPXLXPFGZGL-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.12
Rot. Bonds

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

tert-butyl 2,3,4,4a,5,7-hexahydro-1H-1,6-naphthyridine-6-carboxylate (PubChem CID 174848974) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is tert-butyl 2,3,4,4a,5,7-hexahydro-1H-1,6-naphthyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,3,4,4a,5,7-hexahydro-1H-1,6-naphthyridine-6-carboxylate
PubChem CID174848974
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Nametert-butyl 2,3,4,4a,5,7-hexahydro-1H-1,6-naphthyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C2NCCCC2C1
InChIInChI=1S/C13H22N2O2/c1-13(2,3)17-12(16)15-8-6-11-10(9-15)5-4-7-14-11/h6,10,14H,4-5,7-9H2,1-3H3
InChIKeyWBMUPXLXPFGZGL-UHFFFAOYSA-N
XLogP2.12
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3,4-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 123597908
[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid
CID 167461421
tert-butyl 3-pyridin-4-ylpiperidine-1-carboxylate
CID 164734560
tert-butyl 3-phenylpiperidine-1-carboxylate
CID 57440165
tert-butyl (1S,5R)-6-oxo-3-azabicyclo[3.1.1]heptane-3-carboxylate
CID 86334179
tert-butyl 3-(2-methyl-4-pyridinyl)piperidine-1-carboxylate
CID 135135280
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl 3-hydroxy-4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 123206923
tert-butyl 4-(2-oxo-1,3-diazinan-1-yl)piperidine-1-carboxylate
CID 53432568
tert-butyl (3R)-3-pyridin-4-ylpyrrolidine-1-carboxylate
CID 86336206
tert-butyl 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 68729079
tert-butyl 3-[(3R)-2-oxopyrrolidin-3-yl]azetidine-1-carboxylate
CID 124518782

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,3,4,4a,5,7-hexahydro-1H-1,6-naphthyridine-6-carboxylate?
The IUPAC name of tert-butyl 2,3,4,4a,5,7-hexahydro-1H-1,6-naphthyridine-6-carboxylate (CID 174848974) is tert-butyl 2,3,4,4a,5,7-hexahydro-1H-1,6-naphthyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 2,3,4,4a,5,7-hexahydro-1H-1,6-naphthyridine-6-carboxylate?
The canonical SMILES for tert-butyl 2,3,4,4a,5,7-hexahydro-1H-1,6-naphthyridine-6-carboxylate is CC(C)(C)OC(=O)N1CC=C2NCCCC2C1.
What is the InChIKey of tert-butyl 2,3,4,4a,5,7-hexahydro-1H-1,6-naphthyridine-6-carboxylate?
The InChIKey is WBMUPXLXPFGZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-13(2,3)17-12(16)15-8-6-11-10(9-15)5-4-7-14-11/h6,10,14H,4-5,7-9H2,1-3H3.
What are the key properties of tert-butyl 2,3,4,4a,5,7-hexahydro-1H-1,6-naphthyridine-6-carboxylate?
tert-butyl 2,3,4,4a,5,7-hexahydro-1H-1,6-naphthyridine-6-carboxylate has a molecular weight of 238.33 g/mol, XLogP of 2.12, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,3,4,4a,5,7-hexahydro-1H-1,6-naphthyridine-6-carboxylate is sourced from PubChem (CID 174848974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).