1-tert-butyl-6-cyanospiro[2H-indole-3,4'-piperidine]-1'-carboxylic acid

C18H23N3O2 — CID 123608904

IUPAC1-tert-butyl-6-cyanospiro[2H-indole-3,4'-piperidine]-1'-carboxylic acid
SMILESCC(C)(C)N1CC2(CCN(C(=O)O)CC2)c2ccc(C#N)cc21
InChIInChI=1S/C18H23N3O2/c1-17(2,3)21-12-18(6-8-20(9-7-18)16(22)23)14-5-4-13(11-19)10-15(14)21/h4-5,10H,6-9,12H2,1-3H3,(H,22,23)
InChIKeyYJHPLEXDDVDFMU-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.19
Rot. Bonds

About 1-tert-butyl-6-cyanospiro[2H-indole-3,4'-piperidine]-1'-carboxylic acid

1-tert-butyl-6-cyanospiro[2H-indole-3,4'-piperidine]-1'-carboxylic acid (PubChem CID 123608904) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 1-tert-butyl-6-cyanospiro[2H-indole-3,4'-piperidine]-1'-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-6-cyanospiro[2H-indole-3,4'-piperidine]-1'-carboxylic acid
PubChem CID123608904
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name1-tert-butyl-6-cyanospiro[2H-indole-3,4'-piperidine]-1'-carboxylic acid
SMILESCC(C)(C)N1CC2(CCN(C(=O)O)CC2)c2ccc(C#N)cc21
InChIInChI=1S/C18H23N3O2/c1-17(2,3)21-12-18(6-8-20(9-7-18)16(22)23)14-5-4-13(11-19)10-15(14)21/h4-5,10H,6-9,12H2,1-3H3,(H,22,23)
InChIKeyYJHPLEXDDVDFMU-UHFFFAOYSA-N
XLogP3.19
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-tert-butyl-6-chlorospiro[2H-indole-3,4'-piperidine]-1'-carboxylic acid
CID 91454224
1-acetyl-3-methyl-3-phenyl-2H-indole-6-carbonitrile
CID 70981313
5-fluorospiro[2H-indole-3,4'-piperidine]-1,1'-dicarboxylic acid
CID 149159822
1'-tert-butylspiro[2H-indole-3,4'-piperidine]-1-carboxylic acid
CID 67540864
3-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-6-cyanospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylic acid
CID 91368705
1-(2-amino-5-cyanophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106317647
(2S)-2-tert-butyl-2-(4-cyanophenyl)morpholine-4-carboxylic acid
CID 66861410
tert-butyl 5-cyano-2-methylidenespiro[1H-indole-3,4'-piperidine]-1'-carboxylate
CID 170064238
3-(4-cyanophenyl)-3-hydroxyazetidine-1-carboxylic acid
CID 90021905
2-tert-butyl-1-oxo-3H-isoindole-5-carbonitrile
CID 154957532
1-(2-chloro-4-cyanophenyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63146879
6-chlorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylic acid
CID 90232150

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-cyanospiro[2H-indole-3,4'-piperidine]-1'-carboxylic acid?
The IUPAC name of 1-tert-butyl-6-cyanospiro[2H-indole-3,4'-piperidine]-1'-carboxylic acid (CID 123608904) is 1-tert-butyl-6-cyanospiro[2H-indole-3,4'-piperidine]-1'-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-6-cyanospiro[2H-indole-3,4'-piperidine]-1'-carboxylic acid?
The canonical SMILES for 1-tert-butyl-6-cyanospiro[2H-indole-3,4'-piperidine]-1'-carboxylic acid is CC(C)(C)N1CC2(CCN(C(=O)O)CC2)c2ccc(C#N)cc21.
What is the InChIKey of 1-tert-butyl-6-cyanospiro[2H-indole-3,4'-piperidine]-1'-carboxylic acid?
The InChIKey is YJHPLEXDDVDFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-17(2,3)21-12-18(6-8-20(9-7-18)16(22)23)14-5-4-13(11-19)10-15(14)21/h4-5,10H,6-9,12H2,1-3H3,(H,22,23).
What are the key properties of 1-tert-butyl-6-cyanospiro[2H-indole-3,4'-piperidine]-1'-carboxylic acid?
1-tert-butyl-6-cyanospiro[2H-indole-3,4'-piperidine]-1'-carboxylic acid has a molecular weight of 313.40 g/mol, XLogP of 3.19, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-6-cyanospiro[2H-indole-3,4'-piperidine]-1'-carboxylic acid is sourced from PubChem (CID 123608904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).