[7-(methylamino)spiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate

C20H25NO3S2 — CID 155669124

IUPAC[7-(methylamino)spiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
SMILESCNC1CCC2(CC1)CC(OC(=O)C(O)(c1cccs1)c1cccs1)C2
InChIInChI=1S/C20H25NO3S2/c1-21-14-6-8-19(9-7-14)12-15(13-19)24-18(22)20(23,16-4-2-10-25-16)17-5-3-11-26-17/h2-5,10-11,14-15,21,23H,6-9,12-13H2,1H3
InChIKeyWCXGHFOHRTWYMG-UHFFFAOYSA-N
MW391.56 g/mol
LogP3.90
Rot. Bonds5

About [7-(methylamino)spiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate

[7-(methylamino)spiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate (PubChem CID 155669124) has the molecular formula C20H25NO3S2 and a molecular weight of 391.56 g/mol. Its IUPAC name is [7-(methylamino)spiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate.

Molecular Properties

Compound Name[7-(methylamino)spiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
PubChem CID155669124
Molecular FormulaC20H25NO3S2
Molecular Weight391.56 g/mol
Exact Mass391.13
IUPAC Name[7-(methylamino)spiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
SMILESCNC1CCC2(CC1)CC(OC(=O)C(O)(c1cccs1)c1cccs1)C2
InChIInChI=1S/C20H25NO3S2/c1-21-14-6-8-19(9-7-14)12-15(13-19)24-18(22)20(23,16-4-2-10-25-16)17-5-3-11-26-17/h2-5,10-11,14-15,21,23H,6-9,12-13H2,1H3
InChIKeyWCXGHFOHRTWYMG-UHFFFAOYSA-N
XLogP3.90
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

7-azaspiro[3.5]nonan-2-yl 2-hydroxy-2,2-dithiophen-2-ylacetate;propane
CID 145233949
tert-butyl 2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-8-azaspiro[3.6]decane-8-carboxylate
CID 155669119
8-oxabicyclo[5.1.0]octan-4-yl 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 126707833
7-azaspiro[3.5]nonan-2-yl 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate
CID 122689779
[(1R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 122130800
[(1S,2R,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
CID 50909375
2-[(1S,2S,4R,5R)-7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-9-methyl-9-azoniatricyclo[3.3.1.02,4]nonan-9-yl]acetic acid
CID 59773318
2-hydroxy-2,2-dithiophen-2-ylacetic acid;[4-[methyl-[2-(methylamino)ethyl]amino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 159819430
[(1R,2R,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bromide;hydrate
CID 126970187
[(1S,2S,4R,5R)-3-oxatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 126581294
(9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 2-hydroxy-2,2-dithiophen-2-ylacetate;3-hydroxy-3-oxopropanoate
CID 15979354
3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 89484878

Frequently Asked Questions

What is the IUPAC name of [7-(methylamino)spiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The IUPAC name of [7-(methylamino)spiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate (CID 155669124) is [7-(methylamino)spiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate.
What is the SMILES notation for [7-(methylamino)spiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The canonical SMILES for [7-(methylamino)spiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate is CNC1CCC2(CC1)CC(OC(=O)C(O)(c1cccs1)c1cccs1)C2.
What is the InChIKey of [7-(methylamino)spiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The InChIKey is WCXGHFOHRTWYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3S2/c1-21-14-6-8-19(9-7-14)12-15(13-19)24-18(22)20(23,16-4-2-10-25-16)17-5-3-11-26-17/h2-5,10-11,14-15,21,23H,6-9,12-13H2,1H3.
What are the key properties of [7-(methylamino)spiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
[7-(methylamino)spiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate has a molecular weight of 391.56 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(methylamino)spiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate is sourced from PubChem (CID 155669124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).