1-O'-tert-butyl 1-O-prop-1-en-2-yl 2-hydroxy-2-methylspiro[indole-3,4'-piperidine]-1,1'-dicarboxylate

C22H30N2O5 — CID 89069307

IUPAC1-O'-tert-butyl 1-O-prop-1-en-2-yl 2-hydroxy-2-methylspiro[indole-3,4'-piperidine]-1,1'-dicarboxylate
SMILESC=C(C)OC(=O)N1c2ccccc2C2(CCN(C(=O)OC(C)(C)C)CC2)C1(C)O
InChIInChI=1S/C22H30N2O5/c1-15(2)28-19(26)24-17-10-8-7-9-16(17)22(21(24,6)27)11-13-23(14-12-22)18(25)29-20(3,4)5/h7-10,27H,1,11-14H2,2-6H3
InChIKeyDJJNFLZZLRLATR-UHFFFAOYSA-N
MW402.49 g/mol
LogP4.15
Rot. Bonds1

About 1-O'-tert-butyl 1-O-prop-1-en-2-yl 2-hydroxy-2-methylspiro[indole-3,4'-piperidine]-1,1'-dicarboxylate

1-O'-tert-butyl 1-O-prop-1-en-2-yl 2-hydroxy-2-methylspiro[indole-3,4'-piperidine]-1,1'-dicarboxylate (PubChem CID 89069307) has the molecular formula C22H30N2O5 and a molecular weight of 402.49 g/mol. Its IUPAC name is 1-O'-tert-butyl 1-O-prop-1-en-2-yl 2-hydroxy-2-methylspiro[indole-3,4'-piperidine]-1,1'-dicarboxylate.

Molecular Properties

Compound Name1-O'-tert-butyl 1-O-prop-1-en-2-yl 2-hydroxy-2-methylspiro[indole-3,4'-piperidine]-1,1'-dicarboxylate
PubChem CID89069307
Molecular FormulaC22H30N2O5
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Name1-O'-tert-butyl 1-O-prop-1-en-2-yl 2-hydroxy-2-methylspiro[indole-3,4'-piperidine]-1,1'-dicarboxylate
SMILESC=C(C)OC(=O)N1c2ccccc2C2(CCN(C(=O)OC(C)(C)C)CC2)C1(C)O
InChIInChI=1S/C22H30N2O5/c1-15(2)28-19(26)24-17-10-8-7-9-16(17)22(21(24,6)27)11-13-23(14-12-22)18(25)29-20(3,4)5/h7-10,27H,1,11-14H2,2-6H3
InChIKeyDJJNFLZZLRLATR-UHFFFAOYSA-N
XLogP4.15
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

CID 164583595
CID 164583595
tert-butyl 4-tert-butyl-4-methylpiperidine-1-carboxylate
CID 122487124
tert-butyl spiro[bicyclo[4.2.0]octa-1,3,5-triene-7,4'-piperidine]-1'-carboxylate
CID 146553615
tert-butyl 4-fluoro-4-(2-fluorophenyl)piperidine-1-carboxylate
CID 67059992
4-(2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 45074519
tert-butyl 3-(2-chlorophenyl)-3-hydroxypyrrolidine-1-carboxylate
CID 170985255
tert-butyl 4-methyl-4-pyrimidin-2-ylpiperidine-1-carboxylate
CID 162726086
tert-butyl 4-ethenyl-4-phenylpiperidine-1-carboxylate
CID 25133272
tert-butyl 4-[2-(3,3-dimethylbutanoyloxymethyl)phenyl]-4-hydroxypiperidine-1-carboxylate
CID 71849913
tert-butyl 4-hydroxy-4-[2-(3-methylbutanoyloxymethyl)phenyl]piperidine-1-carboxylate
CID 71849914
tert-butyl 1-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 18673576
tert-butyl 3-cyanospiro[indene-1,4'-piperidine]-1'-carboxylate
CID 70344591

Frequently Asked Questions

What is the IUPAC name of 1-O'-tert-butyl 1-O-prop-1-en-2-yl 2-hydroxy-2-methylspiro[indole-3,4'-piperidine]-1,1'-dicarboxylate?
The IUPAC name of 1-O'-tert-butyl 1-O-prop-1-en-2-yl 2-hydroxy-2-methylspiro[indole-3,4'-piperidine]-1,1'-dicarboxylate (CID 89069307) is 1-O'-tert-butyl 1-O-prop-1-en-2-yl 2-hydroxy-2-methylspiro[indole-3,4'-piperidine]-1,1'-dicarboxylate.
What is the SMILES notation for 1-O'-tert-butyl 1-O-prop-1-en-2-yl 2-hydroxy-2-methylspiro[indole-3,4'-piperidine]-1,1'-dicarboxylate?
The canonical SMILES for 1-O'-tert-butyl 1-O-prop-1-en-2-yl 2-hydroxy-2-methylspiro[indole-3,4'-piperidine]-1,1'-dicarboxylate is C=C(C)OC(=O)N1c2ccccc2C2(CCN(C(=O)OC(C)(C)C)CC2)C1(C)O.
What is the InChIKey of 1-O'-tert-butyl 1-O-prop-1-en-2-yl 2-hydroxy-2-methylspiro[indole-3,4'-piperidine]-1,1'-dicarboxylate?
The InChIKey is DJJNFLZZLRLATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O5/c1-15(2)28-19(26)24-17-10-8-7-9-16(17)22(21(24,6)27)11-13-23(14-12-22)18(25)29-20(3,4)5/h7-10,27H,1,11-14H2,2-6H3.
What are the key properties of 1-O'-tert-butyl 1-O-prop-1-en-2-yl 2-hydroxy-2-methylspiro[indole-3,4'-piperidine]-1,1'-dicarboxylate?
1-O'-tert-butyl 1-O-prop-1-en-2-yl 2-hydroxy-2-methylspiro[indole-3,4'-piperidine]-1,1'-dicarboxylate has a molecular weight of 402.49 g/mol, XLogP of 4.15, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O'-tert-butyl 1-O-prop-1-en-2-yl 2-hydroxy-2-methylspiro[indole-3,4'-piperidine]-1,1'-dicarboxylate is sourced from PubChem (CID 89069307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).