2'-tert-butyl-1-(2-ethoxy-2-oxoethyl)spiro[4H-indazole-5,4'-piperidine]-1'-carboxylic acid

C20H29N3O4 — CID 118519457

IUPAC2'-tert-butyl-1-(2-ethoxy-2-oxoethyl)spiro[4H-indazole-5,4'-piperidine]-1'-carboxylic acid
SMILESCCOC(=O)Cn1ncc2c1C=CC1(CCN(C(=O)O)C(C(C)(C)C)C1)C2
InChIInChI=1S/C20H29N3O4/c1-5-27-17(24)13-23-15-6-7-20(10-14(15)12-21-23)8-9-22(18(25)26)16(11-20)19(2,3)4/h6-7,12,16H,5,8-11,13H2,1-4H3,(H,25,26)
InChIKeyZTJWDACKJSJTQV-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.19
Rot. Bonds3

About 2'-tert-butyl-1-(2-ethoxy-2-oxoethyl)spiro[4H-indazole-5,4'-piperidine]-1'-carboxylic acid

2'-tert-butyl-1-(2-ethoxy-2-oxoethyl)spiro[4H-indazole-5,4'-piperidine]-1'-carboxylic acid (PubChem CID 118519457) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is 2'-tert-butyl-1-(2-ethoxy-2-oxoethyl)spiro[4H-indazole-5,4'-piperidine]-1'-carboxylic acid.

Molecular Properties

Compound Name2'-tert-butyl-1-(2-ethoxy-2-oxoethyl)spiro[4H-indazole-5,4'-piperidine]-1'-carboxylic acid
PubChem CID118519457
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Name2'-tert-butyl-1-(2-ethoxy-2-oxoethyl)spiro[4H-indazole-5,4'-piperidine]-1'-carboxylic acid
SMILESCCOC(=O)Cn1ncc2c1C=CC1(CCN(C(=O)O)C(C(C)(C)C)C1)C2
InChIInChI=1S/C20H29N3O4/c1-5-27-17(24)13-23-15-6-7-20(10-14(15)12-21-23)8-9-22(18(25)26)16(11-20)19(2,3)4/h6-7,12,16H,5,8-11,13H2,1-4H3,(H,25,26)
InChIKeyZTJWDACKJSJTQV-UHFFFAOYSA-N
XLogP3.19
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2'-tert-butyl-1-(2-ethoxy-2-oxoethyl)spiro[4H-indazole-5,4'-piperidine]-1'-carboxylic acid?
The IUPAC name of 2'-tert-butyl-1-(2-ethoxy-2-oxoethyl)spiro[4H-indazole-5,4'-piperidine]-1'-carboxylic acid (CID 118519457) is 2'-tert-butyl-1-(2-ethoxy-2-oxoethyl)spiro[4H-indazole-5,4'-piperidine]-1'-carboxylic acid.
What is the SMILES notation for 2'-tert-butyl-1-(2-ethoxy-2-oxoethyl)spiro[4H-indazole-5,4'-piperidine]-1'-carboxylic acid?
The canonical SMILES for 2'-tert-butyl-1-(2-ethoxy-2-oxoethyl)spiro[4H-indazole-5,4'-piperidine]-1'-carboxylic acid is CCOC(=O)Cn1ncc2c1C=CC1(CCN(C(=O)O)C(C(C)(C)C)C1)C2.
What is the InChIKey of 2'-tert-butyl-1-(2-ethoxy-2-oxoethyl)spiro[4H-indazole-5,4'-piperidine]-1'-carboxylic acid?
The InChIKey is ZTJWDACKJSJTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-5-27-17(24)13-23-15-6-7-20(10-14(15)12-21-23)8-9-22(18(25)26)16(11-20)19(2,3)4/h6-7,12,16H,5,8-11,13H2,1-4H3,(H,25,26).
What are the key properties of 2'-tert-butyl-1-(2-ethoxy-2-oxoethyl)spiro[4H-indazole-5,4'-piperidine]-1'-carboxylic acid?
2'-tert-butyl-1-(2-ethoxy-2-oxoethyl)spiro[4H-indazole-5,4'-piperidine]-1'-carboxylic acid has a molecular weight of 375.47 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-tert-butyl-1-(2-ethoxy-2-oxoethyl)spiro[4H-indazole-5,4'-piperidine]-1'-carboxylic acid is sourced from PubChem (CID 118519457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).