[(1S,4S,5R)-9-(trideuteriomethyl)-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate

C18H19NO4S2 — CID 139025986

IUPAC[(1S,4S,5R)-9-(trideuteriomethyl)-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
SMILES[2H]C([2H])([2H])N1[C@@H]2CC(OC(=O)C(O)(c3cccs3)c3cccs3)C[C@H]1C1O[C@H]12
InChIInChI=1S/C18H19NO4S2/c1-19-11-8-10(9-12(19)16-15(11)23-16)22-17(20)18(21,13-4-2-6-24-13)14-5-3-7-25-14/h2-7,10-12,15-16,21H,8-9H2,1H3/t10?,11-,12+,15+,16?/m1/s1/i1D3
InChIKeyVPJFFOQGKSJBAY-AASBDKTMSA-N
MW380.51 g/mol
LogP2.20
Rot. Bonds5

About [(1S,4S,5R)-9-(trideuteriomethyl)-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate

[(1S,4S,5R)-9-(trideuteriomethyl)-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate (PubChem CID 139025986) has the molecular formula C18H19NO4S2 and a molecular weight of 380.51 g/mol. Its IUPAC name is [(1S,4S,5R)-9-(trideuteriomethyl)-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate.

Molecular Properties

Compound Name[(1S,4S,5R)-9-(trideuteriomethyl)-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
PubChem CID139025986
Molecular FormulaC18H19NO4S2
Molecular Weight380.51 g/mol
Exact Mass380.09
IUPAC Name[(1S,4S,5R)-9-(trideuteriomethyl)-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
SMILES[2H]C([2H])([2H])N1[C@@H]2CC(OC(=O)C(O)(c3cccs3)c3cccs3)C[C@H]1C1O[C@H]12
InChIInChI=1S/C18H19NO4S2/c1-19-11-8-10(9-12(19)16-15(11)23-16)22-17(20)18(21,13-4-2-6-24-13)14-5-3-7-25-14/h2-7,10-12,15-16,21H,8-9H2,1H3/t10?,11-,12+,15+,16?/m1/s1/i1D3
InChIKeyVPJFFOQGKSJBAY-AASBDKTMSA-N
XLogP2.20
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5R)-9-(trideuteriomethyl)-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The IUPAC name of [(1S,4S,5R)-9-(trideuteriomethyl)-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate (CID 139025986) is [(1S,4S,5R)-9-(trideuteriomethyl)-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate.
What is the SMILES notation for [(1S,4S,5R)-9-(trideuteriomethyl)-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The canonical SMILES for [(1S,4S,5R)-9-(trideuteriomethyl)-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate is [2H]C([2H])([2H])N1[C@@H]2CC(OC(=O)C(O)(c3cccs3)c3cccs3)C[C@H]1C1O[C@H]12.
What is the InChIKey of [(1S,4S,5R)-9-(trideuteriomethyl)-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The InChIKey is VPJFFOQGKSJBAY-AASBDKTMSA-N. The full InChI is InChI=1S/C18H19NO4S2/c1-19-11-8-10(9-12(19)16-15(11)23-16)22-17(20)18(21,13-4-2-6-24-13)14-5-3-7-25-14/h2-7,10-12,15-16,21H,8-9H2,1H3/t10?,11-,12+,15+,16?/m1/s1/i1D3.
What are the key properties of [(1S,4S,5R)-9-(trideuteriomethyl)-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
[(1S,4S,5R)-9-(trideuteriomethyl)-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate has a molecular weight of 380.51 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5R)-9-(trideuteriomethyl)-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate is sourced from PubChem (CID 139025986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).