tert-butyl-[[6-cyclopropyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[3H-indene-2,4'-piperidine]-1-ylidene]amino]-oxidosulfanium

C25H36N2O3S — CID 175753359

IUPACtert-butyl-[[6-cyclopropyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[3H-indene-2,4'-piperidine]-1-ylidene]amino]-oxidosulfanium
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)Cc1ccc(C3CC3)cc1C2=N[S+]([O-])C(C)(C)C
InChIInChI=1S/C25H36N2O3S/c1-23(2,3)30-22(28)27-13-11-25(12-14-27)16-19-10-9-18(17-7-8-17)15-20(19)21(25)26-31(29)24(4,5)6/h9-10,15,17H,7-8,11-14,16H2,1-6H3
InChIKeyYGXLNNZOSUDUAP-UHFFFAOYSA-N
MW444.64 g/mol
LogP5.39
Rot. Bonds2

About tert-butyl-[[6-cyclopropyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[3H-indene-2,4'-piperidine]-1-ylidene]amino]-oxidosulfanium

tert-butyl-[[6-cyclopropyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[3H-indene-2,4'-piperidine]-1-ylidene]amino]-oxidosulfanium (PubChem CID 175753359) has the molecular formula C25H36N2O3S and a molecular weight of 444.64 g/mol. Its IUPAC name is tert-butyl-[[6-cyclopropyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[3H-indene-2,4'-piperidine]-1-ylidene]amino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[6-cyclopropyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[3H-indene-2,4'-piperidine]-1-ylidene]amino]-oxidosulfanium
PubChem CID175753359
Molecular FormulaC25H36N2O3S
Molecular Weight444.64 g/mol
Exact Mass444.24
IUPAC Nametert-butyl-[[6-cyclopropyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[3H-indene-2,4'-piperidine]-1-ylidene]amino]-oxidosulfanium
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)Cc1ccc(C3CC3)cc1C2=N[S+]([O-])C(C)(C)C
InChIInChI=1S/C25H36N2O3S/c1-23(2,3)30-22(28)27-13-11-25(12-14-27)16-19-10-9-18(17-7-8-17)15-20(19)21(25)26-31(29)24(4,5)6/h9-10,15,17H,7-8,11-14,16H2,1-6H3
InChIKeyYGXLNNZOSUDUAP-UHFFFAOYSA-N
XLogP5.39
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.64
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl-[[2-chloro-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[7H-cyclopenta[b]pyridine-6,4'-piperidine]-5-ylidene]amino]-oxidosulfanium
CID 174004877
tert-butyl (3Z)-3-methylsulfinyliminospiro[1H-indene-2,4'-piperidine]-1'-carboxylate
CID 169304975
tert-butyl-[[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[1H-indole-2,4'-piperidine]-3-ylidene]amino]-oxidosulfanium
CID 175914169
tert-butyl (3Z)-3-[(R)-tert-butylsulfinyl]imino-6-fluorospiro[1H-indene-2,4'-piperidine]-1'-carboxylate
CID 176654489
tert-butyl 3-[(R)-tert-butylsulfinyl]imino-5-[(4-methoxyphenyl)methoxymethyl]spiro[1H-indene-2,4'-piperidine]-1'-carboxylate
CID 156636865
tert-butyl (3Z)-3-[(R)-tert-butylsulfinyl]imino-5-[(4-methoxyphenyl)methoxymethyl]spiro[1H-indene-2,4'-piperidine]-1'-carboxylate
CID 165153664
tert-butyl spiro[bicyclo[4.2.0]octa-1,3,5-triene-7,4'-piperidine]-1'-carboxylate
CID 146553615
tert-butyl 5-methylsulfanyl-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate
CID 142433829
tert-butyl 6-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 139461198
tert-butyl 4-[(2-amino-5-cyclopropylphenyl)methyl]piperazine-1-carboxylate
CID 146037472
tert-butyl 2-cyclopropylspiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-carboxylate
CID 167048064
tert-butyl 6-isocyano-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate
CID 156626381

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[6-cyclopropyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[3H-indene-2,4'-piperidine]-1-ylidene]amino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[6-cyclopropyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[3H-indene-2,4'-piperidine]-1-ylidene]amino]-oxidosulfanium (CID 175753359) is tert-butyl-[[6-cyclopropyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[3H-indene-2,4'-piperidine]-1-ylidene]amino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[6-cyclopropyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[3H-indene-2,4'-piperidine]-1-ylidene]amino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[6-cyclopropyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[3H-indene-2,4'-piperidine]-1-ylidene]amino]-oxidosulfanium is CC(C)(C)OC(=O)N1CCC2(CC1)Cc1ccc(C3CC3)cc1C2=N[S+]([O-])C(C)(C)C.
What is the InChIKey of tert-butyl-[[6-cyclopropyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[3H-indene-2,4'-piperidine]-1-ylidene]amino]-oxidosulfanium?
The InChIKey is YGXLNNZOSUDUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O3S/c1-23(2,3)30-22(28)27-13-11-25(12-14-27)16-19-10-9-18(17-7-8-17)15-20(19)21(25)26-31(29)24(4,5)6/h9-10,15,17H,7-8,11-14,16H2,1-6H3.
What are the key properties of tert-butyl-[[6-cyclopropyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[3H-indene-2,4'-piperidine]-1-ylidene]amino]-oxidosulfanium?
tert-butyl-[[6-cyclopropyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[3H-indene-2,4'-piperidine]-1-ylidene]amino]-oxidosulfanium has a molecular weight of 444.64 g/mol, XLogP of 5.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[6-cyclopropyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[3H-indene-2,4'-piperidine]-1-ylidene]amino]-oxidosulfanium is sourced from PubChem (CID 175753359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).