tert-butyl 2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-8-azaspiro[3.6]decane-8-carboxylate

C24H31NO5S2 — CID 155669119

IUPACtert-butyl 2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-8-azaspiro[3.6]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC2(CC1)CC(OC(=O)C(O)(c1cccs1)c1cccs1)C2
InChIInChI=1S/C24H31NO5S2/c1-22(2,3)30-21(27)25-11-6-9-23(10-12-25)15-17(16-23)29-20(26)24(28,18-7-4-13-31-18)19-8-5-14-32-19/h4-5,7-8,13-14,17,28H,6,9-12,15-16H2,1-3H3
InChIKeyKSEANGVAARHGGQ-UHFFFAOYSA-N
MW477.65 g/mol
LogP5.16
Rot. Bonds4

About tert-butyl 2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-8-azaspiro[3.6]decane-8-carboxylate

tert-butyl 2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-8-azaspiro[3.6]decane-8-carboxylate (PubChem CID 155669119) has the molecular formula C24H31NO5S2 and a molecular weight of 477.65 g/mol. Its IUPAC name is tert-butyl 2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-8-azaspiro[3.6]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-8-azaspiro[3.6]decane-8-carboxylate
PubChem CID155669119
Molecular FormulaC24H31NO5S2
Molecular Weight477.65 g/mol
Exact Mass477.16
IUPAC Nametert-butyl 2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-8-azaspiro[3.6]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC2(CC1)CC(OC(=O)C(O)(c1cccs1)c1cccs1)C2
InChIInChI=1S/C24H31NO5S2/c1-22(2,3)30-21(27)25-11-6-9-23(10-12-25)15-17(16-23)29-20(26)24(28,18-7-4-13-31-18)19-8-5-14-32-19/h4-5,7-8,13-14,17,28H,6,9-12,15-16H2,1-3H3
InChIKeyKSEANGVAARHGGQ-UHFFFAOYSA-N
XLogP5.16
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.65
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-8-azaspiro[3.6]decane-8-carboxylate with MolForge

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Related Compounds

[7-(methylamino)spiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 155669124
7-azaspiro[3.5]nonan-2-yl 2-hydroxy-2,2-dithiophen-2-ylacetate;propane
CID 145233949
tert-butyl 4-[(E)-3-thiophen-2-ylprop-2-enoyl]-1,4-diazepane-1-carboxylate
CID 95752769
[7-[3-(N,2-diamino-4-formylanilino)propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;ethane
CID 145233945
tert-butyl 7-azaspiro[3.5]nonane-7-carboxylate
CID 130609664
tert-butyl 6-azaspiro[2.5]octane-6-carboxylate;methane
CID 177036398
tert-butyl 2-benzyl-2,8-diazaspiro[3.6]decane-8-carboxylate
CID 139877676
[7-[3-(5-formylbenzotriazol-1-yl)propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;prop-1-ene
CID 145233933
tert-butyl 2-(4-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 163836171
tert-butyl 2-(3-chlorophenyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 155882874
[(1S,2S,4R,5R)-3-oxatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 126581294
tert-butyl (3R)-3-[[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]amino]pyrrolidine-1-carboxylate
CID 97071807

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-8-azaspiro[3.6]decane-8-carboxylate?
The IUPAC name of tert-butyl 2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-8-azaspiro[3.6]decane-8-carboxylate (CID 155669119) is tert-butyl 2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-8-azaspiro[3.6]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-8-azaspiro[3.6]decane-8-carboxylate?
The canonical SMILES for tert-butyl 2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-8-azaspiro[3.6]decane-8-carboxylate is CC(C)(C)OC(=O)N1CCCC2(CC1)CC(OC(=O)C(O)(c1cccs1)c1cccs1)C2.
What is the InChIKey of tert-butyl 2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-8-azaspiro[3.6]decane-8-carboxylate?
The InChIKey is KSEANGVAARHGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO5S2/c1-22(2,3)30-21(27)25-11-6-9-23(10-12-25)15-17(16-23)29-20(26)24(28,18-7-4-13-31-18)19-8-5-14-32-19/h4-5,7-8,13-14,17,28H,6,9-12,15-16H2,1-3H3.
What are the key properties of tert-butyl 2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-8-azaspiro[3.6]decane-8-carboxylate?
tert-butyl 2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-8-azaspiro[3.6]decane-8-carboxylate has a molecular weight of 477.65 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-8-azaspiro[3.6]decane-8-carboxylate is sourced from PubChem (CID 155669119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).