tert-butyl 1-oxido-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-carboxylate

C13H18N2O3 — CID 11334192

IUPACtert-butyl 1-oxido-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(ccc[n+]2[O-])C1
InChIInChI=1S/C13H18N2O3/c1-13(2,3)18-12(16)14-8-6-11-10(9-14)5-4-7-15(11)17/h4-5,7H,6,8-9H2,1-3H3
InChIKeyBIRVUIMEJLHEBT-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.61
Rot. Bonds

About tert-butyl 1-oxido-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-carboxylate

tert-butyl 1-oxido-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-carboxylate (PubChem CID 11334192) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is tert-butyl 1-oxido-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-oxido-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-carboxylate
PubChem CID11334192
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Nametert-butyl 1-oxido-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(ccc[n+]2[O-])C1
InChIInChI=1S/C13H18N2O3/c1-13(2,3)18-12(16)14-8-6-11-10(9-14)5-4-7-15(11)17/h4-5,7H,6,8-9H2,1-3H3
InChIKeyBIRVUIMEJLHEBT-UHFFFAOYSA-N
XLogP1.61
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-oxo-3,4-dihydro-1H-2-benzazepine-2-carboxylate
CID 71744311
tert-butyl 2-(4-fluorophenoxy)-1-hydroxy-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-carboxylate
CID 134603126
tert-butyl 5-oxo-2,4-dihydro-1H-3-benzazepine-3-carboxylate
CID 178199983
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
tert-butyl 7-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67006732
tert-butyl 5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate;formaldehyde
CID 142416984
tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride
CID 53487766
tert-butyl 8-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 73013087
tert-butyl 7-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 139461216
tert-butyl 7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 57366402
tert-butyl 5-bromo-6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118939132
tert-butyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 84569944

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-oxido-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-carboxylate?
The IUPAC name of tert-butyl 1-oxido-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-carboxylate (CID 11334192) is tert-butyl 1-oxido-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-carboxylate.
What is the SMILES notation for tert-butyl 1-oxido-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-carboxylate?
The canonical SMILES for tert-butyl 1-oxido-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-carboxylate is CC(C)(C)OC(=O)N1CCc2c(ccc[n+]2[O-])C1.
What is the InChIKey of tert-butyl 1-oxido-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-carboxylate?
The InChIKey is BIRVUIMEJLHEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-13(2,3)18-12(16)14-8-6-11-10(9-14)5-4-7-15(11)17/h4-5,7H,6,8-9H2,1-3H3.
What are the key properties of tert-butyl 1-oxido-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-carboxylate?
tert-butyl 1-oxido-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-carboxylate has a molecular weight of 250.30 g/mol, XLogP of 1.61, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-oxido-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-carboxylate is sourced from PubChem (CID 11334192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).