tert-butyl-[[(1S)-1'-carboxy-5,6-difluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-oxidosulfanium

C18H24F2N2O3S — CID 174055742

IUPACtert-butyl-[[(1S)-1'-carboxy-5,6-difluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N[C@@H]1c2cc(F)c(F)cc2CC12CCN(C(=O)O)CC2
InChIInChI=1S/C18H24F2N2O3S/c1-17(2,3)26(25)21-15-12-9-14(20)13(19)8-11(12)10-18(15)4-6-22(7-5-18)16(23)24/h8-9,15,21H,4-7,10H2,1-3H3,(H,23,24)/t15-,26?/m1/s1
InChIKeyRACWRAPDIWYSQW-GJNAARLKSA-N
MW386.46 g/mol
LogP3.37
Rot. Bonds2

About tert-butyl-[[(1S)-1'-carboxy-5,6-difluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-oxidosulfanium

tert-butyl-[[(1S)-1'-carboxy-5,6-difluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-oxidosulfanium (PubChem CID 174055742) has the molecular formula C18H24F2N2O3S and a molecular weight of 386.46 g/mol. Its IUPAC name is tert-butyl-[[(1S)-1'-carboxy-5,6-difluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[(1S)-1'-carboxy-5,6-difluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-oxidosulfanium
PubChem CID174055742
Molecular FormulaC18H24F2N2O3S
Molecular Weight386.46 g/mol
Exact Mass386.15
IUPAC Nametert-butyl-[[(1S)-1'-carboxy-5,6-difluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N[C@@H]1c2cc(F)c(F)cc2CC12CCN(C(=O)O)CC2
InChIInChI=1S/C18H24F2N2O3S/c1-17(2,3)26(25)21-15-12-9-14(20)13(19)8-11(12)10-18(15)4-6-22(7-5-18)16(23)24/h8-9,15,21H,4-7,10H2,1-3H3,(H,23,24)/t15-,26?/m1/s1
InChIKeyRACWRAPDIWYSQW-GJNAARLKSA-N
XLogP3.37
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

tert-butyl-[[(5S)-1'-carboxy-3-[[(2R)-oxan-2-yl]oxymethyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-yl]amino]-oxidosulfanium
CID 174055564
[[(1S)-1'-(bromomethyl)-6-cyanospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-tert-butyl-oxidosulfanium
CID 175094156
(1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylic acid
CID 146485682
[[(1S)-1'-(4-amino-1-methyl-6-oxopyrimidin-2-yl)-5-(2-trimethylsilylethynyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-tert-butyl-oxidosulfanium
CID 174230746
5-tert-butyl-2,9-diazaspiro[5.5]undecane-9-carboxylic acid
CID 130301440
tert-butyl 1-[[(R)-tert-butylsulfinyl]amino]-5-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate
CID 156751756
tert-butyl-[[(1S)-1'-[5-methyl-4-oxo-3-(1-phenylcyclopropyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-oxidosulfanium
CID 174078017
3-tert-butyl-2-oxa-7-azaspiro[3.5]nonane-7-carboxylic acid
CID 90725084
3-tert-butyl-2,7-diazaspiro[3.5]nonane-7-carboxylic acid
CID 71775947
(R)-N-[(1S)-6-(hydroxymethyl)-1'-(2,2,2-trifluoroacetyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
CID 165153703
(3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-7-azaspiro[3.5]nonane-7-carboxylic acid
CID 124639064
4-fluoro-8-azaspiro[4.5]decane-8-carboxylic acid
CID 152560175

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(1S)-1'-carboxy-5,6-difluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[(1S)-1'-carboxy-5,6-difluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-oxidosulfanium (CID 174055742) is tert-butyl-[[(1S)-1'-carboxy-5,6-difluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[(1S)-1'-carboxy-5,6-difluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[(1S)-1'-carboxy-5,6-difluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-oxidosulfanium is CC(C)(C)[S+]([O-])N[C@@H]1c2cc(F)c(F)cc2CC12CCN(C(=O)O)CC2.
What is the InChIKey of tert-butyl-[[(1S)-1'-carboxy-5,6-difluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-oxidosulfanium?
The InChIKey is RACWRAPDIWYSQW-GJNAARLKSA-N. The full InChI is InChI=1S/C18H24F2N2O3S/c1-17(2,3)26(25)21-15-12-9-14(20)13(19)8-11(12)10-18(15)4-6-22(7-5-18)16(23)24/h8-9,15,21H,4-7,10H2,1-3H3,(H,23,24)/t15-,26?/m1/s1.
What are the key properties of tert-butyl-[[(1S)-1'-carboxy-5,6-difluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-oxidosulfanium?
tert-butyl-[[(1S)-1'-carboxy-5,6-difluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-oxidosulfanium has a molecular weight of 386.46 g/mol, XLogP of 3.37, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1S)-1'-carboxy-5,6-difluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-oxidosulfanium is sourced from PubChem (CID 174055742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).