(1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylic acid

C20H28N2O3S — CID 155164088

IUPAC(1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylic acid
SMILESCC(C)(C)S(=O)N[C@@H]1c2ccccc2CC12CC1CCC(C2)N1C(=O)O
InChIInChI=1S/C20H28N2O3S/c1-19(2,3)26(25)21-17-16-7-5-4-6-13(16)10-20(17)11-14-8-9-15(12-20)22(14)18(23)24/h4-7,14-15,17,21H,8-12H2,1-3H3,(H,23,24)/t14?,15?,17-,20?,26?/m1/s1
InChIKeyJDHOGMAADXGPND-HWRWIVFHSA-N
MW376.52 g/mol
LogP3.63
Rot. Bonds2

About (1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylic acid

(1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylic acid (PubChem CID 155164088) has the molecular formula C20H28N2O3S and a molecular weight of 376.52 g/mol. Its IUPAC name is (1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylic acid
PubChem CID155164088
Molecular FormulaC20H28N2O3S
Molecular Weight376.52 g/mol
Exact Mass376.18
IUPAC Name(1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylic acid
SMILESCC(C)(C)S(=O)N[C@@H]1c2ccccc2CC12CC1CCC(C2)N1C(=O)O
InChIInChI=1S/C20H28N2O3S/c1-19(2,3)26(25)21-17-16-7-5-4-6-13(16)10-20(17)11-14-8-9-15(12-20)22(14)18(23)24/h4-7,14-15,17,21H,8-12H2,1-3H3,(H,23,24)/t14?,15?,17-,20?,26?/m1/s1
InChIKeyJDHOGMAADXGPND-HWRWIVFHSA-N
XLogP3.63
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylic acid?
The IUPAC name of (1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylic acid (CID 155164088) is (1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylic acid.
What is the SMILES notation for (1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylic acid?
The canonical SMILES for (1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylic acid is CC(C)(C)S(=O)N[C@@H]1c2ccccc2CC12CC1CCC(C2)N1C(=O)O.
What is the InChIKey of (1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylic acid?
The InChIKey is JDHOGMAADXGPND-HWRWIVFHSA-N. The full InChI is InChI=1S/C20H28N2O3S/c1-19(2,3)26(25)21-17-16-7-5-4-6-13(16)10-20(17)11-14-8-9-15(12-20)22(14)18(23)24/h4-7,14-15,17,21H,8-12H2,1-3H3,(H,23,24)/t14?,15?,17-,20?,26?/m1/s1.
What are the key properties of (1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylic acid?
(1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylic acid has a molecular weight of 376.52 g/mol, XLogP of 3.63, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylic acid is sourced from PubChem (CID 155164088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).