tert-butyl-[[(3S)-1-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[3H-indole-2,4'-piperidine]-3-yl]amino]-oxidosulfanium

C22H35N3O3S — CID 175914150

IUPACtert-butyl-[[(3S)-1-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[3H-indole-2,4'-piperidine]-3-yl]amino]-oxidosulfanium
SMILESCN1c2ccccc2[C@H](N[S+]([O-])C(C)(C)C)C12CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C22H35N3O3S/c1-20(2,3)28-19(26)25-14-12-22(13-15-25)18(23-29(27)21(4,5)6)16-10-8-9-11-17(16)24(22)7/h8-11,18,23H,12-15H2,1-7H3/t18-,29?/m0/s1
InChIKeyWFLCQNHBXKIYRV-STFFIMJZSA-N
MW421.61 g/mol
LogP4.00
Rot. Bonds2

About tert-butyl-[[(3S)-1-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[3H-indole-2,4'-piperidine]-3-yl]amino]-oxidosulfanium

tert-butyl-[[(3S)-1-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[3H-indole-2,4'-piperidine]-3-yl]amino]-oxidosulfanium (PubChem CID 175914150) has the molecular formula C22H35N3O3S and a molecular weight of 421.61 g/mol. Its IUPAC name is tert-butyl-[[(3S)-1-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[3H-indole-2,4'-piperidine]-3-yl]amino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[(3S)-1-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[3H-indole-2,4'-piperidine]-3-yl]amino]-oxidosulfanium
PubChem CID175914150
Molecular FormulaC22H35N3O3S
Molecular Weight421.61 g/mol
Exact Mass421.24
IUPAC Nametert-butyl-[[(3S)-1-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[3H-indole-2,4'-piperidine]-3-yl]amino]-oxidosulfanium
SMILESCN1c2ccccc2[C@H](N[S+]([O-])C(C)(C)C)C12CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C22H35N3O3S/c1-20(2,3)28-19(26)25-14-12-22(13-15-25)18(23-29(27)21(4,5)6)16-10-8-9-11-17(16)24(22)7/h8-11,18,23H,12-15H2,1-7H3/t18-,29?/m0/s1
InChIKeyWFLCQNHBXKIYRV-STFFIMJZSA-N
XLogP4.00
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.61
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (1S)-1-methylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate
CID 166776803
tert-butyl 1,2-dimethyl-6-azaspiro[2.5]octane-6-carboxylate
CID 58482290
tert-butyl 1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate
CID 154577354
tert-butyl 1-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 18673576
tert-butyl (1R)-1-aminospiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;hydrochloride
CID 70149448
tert-butyl 4-tert-butyl-4-methylpiperidine-1-carboxylate
CID 122487124
tert-butyl-[[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[1H-indole-2,4'-piperidine]-3-ylidene]amino]-oxidosulfanium
CID 175914169
tert-butyl 4-chloro-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate
CID 138594237
tert-butyl 3-benzoyl-4-oxo-8-azaspiro[4.5]decane-8-carboxylate
CID 10784563
[2-[1-(methoxymethyl)-8-[(2-methylpropan-2-yl)oxycarbonyl]-2,8-diazaspiro[4.5]decan-2-yl]phenyl]-oxoazanium
CID 156744804
tert-butyl 2-benzyl-3-methyl-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 23282836
tert-butyl 2-(3-chloro-2-cyclopropylphenyl)-1-oxa-6-azaspiro[2.5]octane-6-carboxylate
CID 171831455

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(3S)-1-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[3H-indole-2,4'-piperidine]-3-yl]amino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[(3S)-1-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[3H-indole-2,4'-piperidine]-3-yl]amino]-oxidosulfanium (CID 175914150) is tert-butyl-[[(3S)-1-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[3H-indole-2,4'-piperidine]-3-yl]amino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[(3S)-1-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[3H-indole-2,4'-piperidine]-3-yl]amino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[(3S)-1-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[3H-indole-2,4'-piperidine]-3-yl]amino]-oxidosulfanium is CN1c2ccccc2[C@H](N[S+]([O-])C(C)(C)C)C12CCN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl-[[(3S)-1-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[3H-indole-2,4'-piperidine]-3-yl]amino]-oxidosulfanium?
The InChIKey is WFLCQNHBXKIYRV-STFFIMJZSA-N. The full InChI is InChI=1S/C22H35N3O3S/c1-20(2,3)28-19(26)25-14-12-22(13-15-25)18(23-29(27)21(4,5)6)16-10-8-9-11-17(16)24(22)7/h8-11,18,23H,12-15H2,1-7H3/t18-,29?/m0/s1.
What are the key properties of tert-butyl-[[(3S)-1-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[3H-indole-2,4'-piperidine]-3-yl]amino]-oxidosulfanium?
tert-butyl-[[(3S)-1-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[3H-indole-2,4'-piperidine]-3-yl]amino]-oxidosulfanium has a molecular weight of 421.61 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(3S)-1-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[3H-indole-2,4'-piperidine]-3-yl]amino]-oxidosulfanium is sourced from PubChem (CID 175914150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).