1-O'-tert-butyl 1-O-methyl spiro[3H-naphthalene-4,4'-piperidine]-1,1'-dicarboxylate

C21H27NO4 — CID 59600625

IUPAC1-O'-tert-butyl 1-O-methyl spiro[3H-naphthalene-4,4'-piperidine]-1,1'-dicarboxylate
SMILESCOC(=O)C1=CCC2(CCN(C(=O)OC(C)(C)C)CC2)c2ccccc21
InChIInChI=1S/C21H27NO4/c1-20(2,3)26-19(24)22-13-11-21(12-14-22)10-9-16(18(23)25-4)15-7-5-6-8-17(15)21/h5-9H,10-14H2,1-4H3
InChIKeyIRQVOXUMVVHCOC-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.92
Rot. Bonds1

About 1-O'-tert-butyl 1-O-methyl spiro[3H-naphthalene-4,4'-piperidine]-1,1'-dicarboxylate

1-O'-tert-butyl 1-O-methyl spiro[3H-naphthalene-4,4'-piperidine]-1,1'-dicarboxylate (PubChem CID 59600625) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is 1-O'-tert-butyl 1-O-methyl spiro[3H-naphthalene-4,4'-piperidine]-1,1'-dicarboxylate.

Molecular Properties

Compound Name1-O'-tert-butyl 1-O-methyl spiro[3H-naphthalene-4,4'-piperidine]-1,1'-dicarboxylate
PubChem CID59600625
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name1-O'-tert-butyl 1-O-methyl spiro[3H-naphthalene-4,4'-piperidine]-1,1'-dicarboxylate
SMILESCOC(=O)C1=CCC2(CCN(C(=O)OC(C)(C)C)CC2)c2ccccc21
InChIInChI=1S/C21H27NO4/c1-20(2,3)26-19(24)22-13-11-21(12-14-22)10-9-16(18(23)25-4)15-7-5-6-8-17(15)21/h5-9H,10-14H2,1-4H3
InChIKeyIRQVOXUMVVHCOC-UHFFFAOYSA-N
XLogP3.92
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl spiro[bicyclo[4.2.0]octa-1,3,5-triene-7,4'-piperidine]-1'-carboxylate
CID 146553615
tert-butyl 3-(pentan-3-ylcarbamoyl)spiro[indene-1,4'-piperidine]-1'-carboxylate
CID 59600632
tert-butyl 1-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 18673576
tert-butyl (1R)-1-aminospiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;hydrochloride
CID 70149448
1-O'-tert-butyl 2-O-methyl spiro[2,3-dihydrochromene-4,4'-piperidine]-1',2-dicarboxylate
CID 131638046
1-O'-tert-butyl 2-O-methyl (2S)-spiro[2,3-dihydrochromene-4,4'-piperidine]-1',2-dicarboxylate
CID 125247753
tert-butyl 4-fluoro-4-(2-fluorophenyl)piperidine-1-carboxylate
CID 67059992
tert-butyl 3-trimethylstannylspiro[indene-1,4'-piperidine]-1'-carboxylate
CID 70343549
tert-butyl 3-cyanospiro[indene-1,4'-piperidine]-1'-carboxylate
CID 70344591
tert-butyl 4-oxospiro[3H-isoquinoline-1,1'-cyclopropane]-2-carboxylate
CID 175526815
1-O'-tert-butyl 5-O-methyl 1-aminospiro[1,2-dihydroindene-3,4'-piperidine]-1',5-dicarboxylate
CID 170899546
1-O'-tert-butyl 1-O,1-O'-diethyl spiro[2H-indene-3,4'-piperidine]-1,1,1'-tricarboxylate
CID 139654515

Frequently Asked Questions

What is the IUPAC name of 1-O'-tert-butyl 1-O-methyl spiro[3H-naphthalene-4,4'-piperidine]-1,1'-dicarboxylate?
The IUPAC name of 1-O'-tert-butyl 1-O-methyl spiro[3H-naphthalene-4,4'-piperidine]-1,1'-dicarboxylate (CID 59600625) is 1-O'-tert-butyl 1-O-methyl spiro[3H-naphthalene-4,4'-piperidine]-1,1'-dicarboxylate.
What is the SMILES notation for 1-O'-tert-butyl 1-O-methyl spiro[3H-naphthalene-4,4'-piperidine]-1,1'-dicarboxylate?
The canonical SMILES for 1-O'-tert-butyl 1-O-methyl spiro[3H-naphthalene-4,4'-piperidine]-1,1'-dicarboxylate is COC(=O)C1=CCC2(CCN(C(=O)OC(C)(C)C)CC2)c2ccccc21.
What is the InChIKey of 1-O'-tert-butyl 1-O-methyl spiro[3H-naphthalene-4,4'-piperidine]-1,1'-dicarboxylate?
The InChIKey is IRQVOXUMVVHCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4/c1-20(2,3)26-19(24)22-13-11-21(12-14-22)10-9-16(18(23)25-4)15-7-5-6-8-17(15)21/h5-9H,10-14H2,1-4H3.
What are the key properties of 1-O'-tert-butyl 1-O-methyl spiro[3H-naphthalene-4,4'-piperidine]-1,1'-dicarboxylate?
1-O'-tert-butyl 1-O-methyl spiro[3H-naphthalene-4,4'-piperidine]-1,1'-dicarboxylate has a molecular weight of 357.45 g/mol, XLogP of 3.92, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O'-tert-butyl 1-O-methyl spiro[3H-naphthalene-4,4'-piperidine]-1,1'-dicarboxylate is sourced from PubChem (CID 59600625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).