1-O'-tert-butyl 2-O'-methyl 6-hydroxy-5-methylspiro[1,2-dihydropyrano[2,3-c]quinolin-6-ium-3,4'-pyrrolidine]-1',2'-dicarboxylate

C23H29N2O6+ — CID 123761853

IUPAC1-O'-tert-butyl 2-O'-methyl 6-hydroxy-5-methylspiro[1,2-dihydropyrano[2,3-c]quinolin-6-ium-3,4'-pyrrolidine]-1',2'-dicarboxylate
SMILESCOC(=O)C1CC2(CCc3c(c(C)[n+](O)c4ccccc34)O2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H29N2O6/c1-14-19-16(15-8-6-7-9-17(15)25(14)28)10-11-23(30-19)12-18(20(26)29-5)24(13-23)21(27)31-22(2,3)4/h6-9,18,28H,10-13H2,1-5H3/q+1
InChIKeyRCRWYOFGVJEOIW-UHFFFAOYSA-N
MW429.49 g/mol
LogP2.92
Rot. Bonds1

About 1-O'-tert-butyl 2-O'-methyl 6-hydroxy-5-methylspiro[1,2-dihydropyrano[2,3-c]quinolin-6-ium-3,4'-pyrrolidine]-1',2'-dicarboxylate

1-O'-tert-butyl 2-O'-methyl 6-hydroxy-5-methylspiro[1,2-dihydropyrano[2,3-c]quinolin-6-ium-3,4'-pyrrolidine]-1',2'-dicarboxylate (PubChem CID 123761853) has the molecular formula C23H29N2O6+ and a molecular weight of 429.49 g/mol. Its IUPAC name is 1-O'-tert-butyl 2-O'-methyl 6-hydroxy-5-methylspiro[1,2-dihydropyrano[2,3-c]quinolin-6-ium-3,4'-pyrrolidine]-1',2'-dicarboxylate.

Molecular Properties

Compound Name1-O'-tert-butyl 2-O'-methyl 6-hydroxy-5-methylspiro[1,2-dihydropyrano[2,3-c]quinolin-6-ium-3,4'-pyrrolidine]-1',2'-dicarboxylate
PubChem CID123761853
Molecular FormulaC23H29N2O6+
Molecular Weight429.49 g/mol
Exact Mass429.20
IUPAC Name1-O'-tert-butyl 2-O'-methyl 6-hydroxy-5-methylspiro[1,2-dihydropyrano[2,3-c]quinolin-6-ium-3,4'-pyrrolidine]-1',2'-dicarboxylate
SMILESCOC(=O)C1CC2(CCc3c(c(C)[n+](O)c4ccccc34)O2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H29N2O6/c1-14-19-16(15-8-6-7-9-17(15)25(14)28)10-11-23(30-19)12-18(20(26)29-5)24(13-23)21(27)31-22(2,3)4/h6-9,18,28H,10-13H2,1-5H3/q+1
InChIKeyRCRWYOFGVJEOIW-UHFFFAOYSA-N
XLogP2.92
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-O'-tert-butyl 2-O'-methyl 5-methyl-9-(trifluoromethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1',2'-dicarboxylate
CID 123164798
1-O'-tert-butyl 2-O'-methyl 1-hydroxy-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1',2'-dicarboxylate
CID 123812585
1-O'-tert-butyl 2-O'-methyl (2'S,3R)-7-fluoro-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1',2'-dicarboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3S)-7-fluoro-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1',2'-dicarboxylate;N-cyclohexylcyclohexanamine;methyl (2'S,3R)-7-fluoro-5-methyl-1'-[(2S)-2-methylnon-8-enoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate;methyl (2'S,3S)-7-fluoro-5-methyl-1'-[(2S)-2-methylnon-8-enoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate;(2S)-2-methylnon-8-enoic acid
CID 159845432
1-O'-tert-butyl 2-O'-methyl (2'S)-1-oxo-9-phenylmethoxy-5-(trifluoromethyl)spiro[2H-pyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1',2'-dicarboxylate
CID 144570762
2-O-tert-butyl 3-O-methyl (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15500146
1-O-tert-butyl 2-O,4-O-dimethyl 4-(2-cyanophenyl)pyrrolidine-1,2,4-tricarboxylate
CID 171733426
1-O'-tert-butyl 2-O'-methyl (2'S,3R)-9-methoxy-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1',2'-dicarboxylate;methyl (2'S,3R)-9-methoxy-5-methyl-1'-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate;(2S)-2-methylnon-8-enoic acid
CID 158913589
methyl (2'S,3S)-9-fluoro-5-methyl-1'-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate
CID 90059941
1-O-tert-butyl 2-O-methyl (2S)-2,3-dihydroindole-1,2-dicarboxylate
CID 7169783
2-O-tert-butyl 3-O-methyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxylate
CID 74324887
methyl (2'S,3S)-9-chloro-5-methyl-1'-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate
CID 161430256
tert-butyl 4,4-dimethyl-2-(2-methylphenyl)pyrrolidine-1-carboxylate
CID 164551205

Frequently Asked Questions

What is the IUPAC name of 1-O'-tert-butyl 2-O'-methyl 6-hydroxy-5-methylspiro[1,2-dihydropyrano[2,3-c]quinolin-6-ium-3,4'-pyrrolidine]-1',2'-dicarboxylate?
The IUPAC name of 1-O'-tert-butyl 2-O'-methyl 6-hydroxy-5-methylspiro[1,2-dihydropyrano[2,3-c]quinolin-6-ium-3,4'-pyrrolidine]-1',2'-dicarboxylate (CID 123761853) is 1-O'-tert-butyl 2-O'-methyl 6-hydroxy-5-methylspiro[1,2-dihydropyrano[2,3-c]quinolin-6-ium-3,4'-pyrrolidine]-1',2'-dicarboxylate.
What is the SMILES notation for 1-O'-tert-butyl 2-O'-methyl 6-hydroxy-5-methylspiro[1,2-dihydropyrano[2,3-c]quinolin-6-ium-3,4'-pyrrolidine]-1',2'-dicarboxylate?
The canonical SMILES for 1-O'-tert-butyl 2-O'-methyl 6-hydroxy-5-methylspiro[1,2-dihydropyrano[2,3-c]quinolin-6-ium-3,4'-pyrrolidine]-1',2'-dicarboxylate is COC(=O)C1CC2(CCc3c(c(C)[n+](O)c4ccccc34)O2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O'-tert-butyl 2-O'-methyl 6-hydroxy-5-methylspiro[1,2-dihydropyrano[2,3-c]quinolin-6-ium-3,4'-pyrrolidine]-1',2'-dicarboxylate?
The InChIKey is RCRWYOFGVJEOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N2O6/c1-14-19-16(15-8-6-7-9-17(15)25(14)28)10-11-23(30-19)12-18(20(26)29-5)24(13-23)21(27)31-22(2,3)4/h6-9,18,28H,10-13H2,1-5H3/q+1.
What are the key properties of 1-O'-tert-butyl 2-O'-methyl 6-hydroxy-5-methylspiro[1,2-dihydropyrano[2,3-c]quinolin-6-ium-3,4'-pyrrolidine]-1',2'-dicarboxylate?
1-O'-tert-butyl 2-O'-methyl 6-hydroxy-5-methylspiro[1,2-dihydropyrano[2,3-c]quinolin-6-ium-3,4'-pyrrolidine]-1',2'-dicarboxylate has a molecular weight of 429.49 g/mol, XLogP of 2.92, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O'-tert-butyl 2-O'-methyl 6-hydroxy-5-methylspiro[1,2-dihydropyrano[2,3-c]quinolin-6-ium-3,4'-pyrrolidine]-1',2'-dicarboxylate is sourced from PubChem (CID 123761853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).