(8R)-8-(tert-butylsulfinylamino)spiro[bicyclo[4.2.0]octa-1,3,5-triene-7,4'-piperidine]-1'-carboxylic acid

C17H24N2O3S — CID 146485416

IUPAC(8R)-8-(tert-butylsulfinylamino)spiro[bicyclo[4.2.0]octa-1,3,5-triene-7,4'-piperidine]-1'-carboxylic acid
SMILESCC(C)(C)S(=O)N[C@H]1c2ccccc2C12CCN(C(=O)O)CC2
InChIInChI=1S/C17H24N2O3S/c1-16(2,3)23(22)18-14-12-6-4-5-7-13(12)17(14)8-10-19(11-9-17)15(20)21/h4-7,14,18H,8-11H2,1-3H3,(H,20,21)/t14-,23?/m0/s1
InChIKeyFMNKNQAIFLXDRB-JRQMZCAUSA-N
MW336.46 g/mol
LogP2.80
Rot. Bonds2

About (8R)-8-(tert-butylsulfinylamino)spiro[bicyclo[4.2.0]octa-1,3,5-triene-7,4'-piperidine]-1'-carboxylic acid

(8R)-8-(tert-butylsulfinylamino)spiro[bicyclo[4.2.0]octa-1,3,5-triene-7,4'-piperidine]-1'-carboxylic acid (PubChem CID 146485416) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is (8R)-8-(tert-butylsulfinylamino)spiro[bicyclo[4.2.0]octa-1,3,5-triene-7,4'-piperidine]-1'-carboxylic acid.

Molecular Properties

Compound Name(8R)-8-(tert-butylsulfinylamino)spiro[bicyclo[4.2.0]octa-1,3,5-triene-7,4'-piperidine]-1'-carboxylic acid
PubChem CID146485416
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name(8R)-8-(tert-butylsulfinylamino)spiro[bicyclo[4.2.0]octa-1,3,5-triene-7,4'-piperidine]-1'-carboxylic acid
SMILESCC(C)(C)S(=O)N[C@H]1c2ccccc2C12CCN(C(=O)O)CC2
InChIInChI=1S/C17H24N2O3S/c1-16(2,3)23(22)18-14-12-6-4-5-7-13(12)17(14)8-10-19(11-9-17)15(20)21/h4-7,14,18H,8-11H2,1-3H3,(H,20,21)/t14-,23?/m0/s1
InChIKeyFMNKNQAIFLXDRB-JRQMZCAUSA-N
XLogP2.80
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (8R)-8-(tert-butylsulfinylamino)spiro[bicyclo[4.2.0]octa-1,3,5-triene-7,4'-piperidine]-1'-carboxylic acid?
The IUPAC name of (8R)-8-(tert-butylsulfinylamino)spiro[bicyclo[4.2.0]octa-1,3,5-triene-7,4'-piperidine]-1'-carboxylic acid (CID 146485416) is (8R)-8-(tert-butylsulfinylamino)spiro[bicyclo[4.2.0]octa-1,3,5-triene-7,4'-piperidine]-1'-carboxylic acid.
What is the SMILES notation for (8R)-8-(tert-butylsulfinylamino)spiro[bicyclo[4.2.0]octa-1,3,5-triene-7,4'-piperidine]-1'-carboxylic acid?
The canonical SMILES for (8R)-8-(tert-butylsulfinylamino)spiro[bicyclo[4.2.0]octa-1,3,5-triene-7,4'-piperidine]-1'-carboxylic acid is CC(C)(C)S(=O)N[C@H]1c2ccccc2C12CCN(C(=O)O)CC2.
What is the InChIKey of (8R)-8-(tert-butylsulfinylamino)spiro[bicyclo[4.2.0]octa-1,3,5-triene-7,4'-piperidine]-1'-carboxylic acid?
The InChIKey is FMNKNQAIFLXDRB-JRQMZCAUSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-16(2,3)23(22)18-14-12-6-4-5-7-13(12)17(14)8-10-19(11-9-17)15(20)21/h4-7,14,18H,8-11H2,1-3H3,(H,20,21)/t14-,23?/m0/s1.
What are the key properties of (8R)-8-(tert-butylsulfinylamino)spiro[bicyclo[4.2.0]octa-1,3,5-triene-7,4'-piperidine]-1'-carboxylic acid?
(8R)-8-(tert-butylsulfinylamino)spiro[bicyclo[4.2.0]octa-1,3,5-triene-7,4'-piperidine]-1'-carboxylic acid has a molecular weight of 336.46 g/mol, XLogP of 2.80, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-8-(tert-butylsulfinylamino)spiro[bicyclo[4.2.0]octa-1,3,5-triene-7,4'-piperidine]-1'-carboxylic acid is sourced from PubChem (CID 146485416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).