tert-butyl 2-(4-fluorophenoxy)-1-hydroxy-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-carboxylate

C19H22FN2O4+ — CID 134603126

IUPACtert-butyl 2-(4-fluorophenoxy)-1-hydroxy-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(ccc(Oc3ccc(F)cc3)[n+]2O)C1
InChIInChI=1S/C19H22FN2O4/c1-19(2,3)26-18(23)21-11-10-16-13(12-21)4-9-17(22(16)24)25-15-7-5-14(20)6-8-15/h4-9,24H,10-12H2,1-3H3/q+1
InChIKeyAAFUZYLCCKGTGJ-UHFFFAOYSA-N
MW361.39 g/mol
LogP3.44
Rot. Bonds2

About tert-butyl 2-(4-fluorophenoxy)-1-hydroxy-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-carboxylate

tert-butyl 2-(4-fluorophenoxy)-1-hydroxy-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-carboxylate (PubChem CID 134603126) has the molecular formula C19H22FN2O4+ and a molecular weight of 361.39 g/mol. Its IUPAC name is tert-butyl 2-(4-fluorophenoxy)-1-hydroxy-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-fluorophenoxy)-1-hydroxy-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-carboxylate
PubChem CID134603126
Molecular FormulaC19H22FN2O4+
Molecular Weight361.39 g/mol
Exact Mass361.16
IUPAC Nametert-butyl 2-(4-fluorophenoxy)-1-hydroxy-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(ccc(Oc3ccc(F)cc3)[n+]2O)C1
InChIInChI=1S/C19H22FN2O4/c1-19(2,3)26-18(23)21-11-10-16-13(12-21)4-9-17(22(16)24)25-15-7-5-14(20)6-8-15/h4-9,24H,10-12H2,1-3H3/q+1
InChIKeyAAFUZYLCCKGTGJ-UHFFFAOYSA-N
XLogP3.44
TPSA62.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 2-(4-fluorophenoxy)-1-hydroxy-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 1-oxido-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-carboxylate
CID 11334192
tert-butyl 7-[[2-(4-fluorophenoxy)acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166201712
tert-butyl 7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21250582
tert-butyl 6-(3-chlorophenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 70276578
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
tert-butyl 5-oxo-3,4-dihydro-1H-2-benzazepine-2-carboxylate
CID 71744311
tert-butyl 7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 57366402
tert-butyl 5-oxo-1,3,4,6-tetrahydro-2,6-naphthyridine-2-carboxylate
CID 45480473
tert-butyl 7-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67006732
tert-butyl 7-(difluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166172529
tert-butyl 4-[2-fluoro-6-(4-fluorophenoxy)pyridine-3-carbonyl]piperazine-1-carboxylate
CID 121446916
tert-butyl 7-bromo-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 53397001

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-fluorophenoxy)-1-hydroxy-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-carboxylate?
The IUPAC name of tert-butyl 2-(4-fluorophenoxy)-1-hydroxy-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-carboxylate (CID 134603126) is tert-butyl 2-(4-fluorophenoxy)-1-hydroxy-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-fluorophenoxy)-1-hydroxy-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-carboxylate?
The canonical SMILES for tert-butyl 2-(4-fluorophenoxy)-1-hydroxy-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-carboxylate is CC(C)(C)OC(=O)N1CCc2c(ccc(Oc3ccc(F)cc3)[n+]2O)C1.
What is the InChIKey of tert-butyl 2-(4-fluorophenoxy)-1-hydroxy-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-carboxylate?
The InChIKey is AAFUZYLCCKGTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN2O4/c1-19(2,3)26-18(23)21-11-10-16-13(12-21)4-9-17(22(16)24)25-15-7-5-14(20)6-8-15/h4-9,24H,10-12H2,1-3H3/q+1.
What are the key properties of tert-butyl 2-(4-fluorophenoxy)-1-hydroxy-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-carboxylate?
tert-butyl 2-(4-fluorophenoxy)-1-hydroxy-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-carboxylate has a molecular weight of 361.39 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-fluorophenoxy)-1-hydroxy-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-carboxylate is sourced from PubChem (CID 134603126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).