7-azaspiro[3.5]nonan-2-yl 2-hydroxy-2,2-dithiophen-2-ylacetate;propane

C21H29NO3S2 — CID 145233949

IUPAC7-azaspiro[3.5]nonan-2-yl 2-hydroxy-2,2-dithiophen-2-ylacetate;propane
SMILESCCC.O=C(OC1CC2(CCNCC2)C1)C(O)(c1cccs1)c1cccs1
InChIInChI=1S/C18H21NO3S2.C3H8/c20-16(22-13-11-17(12-13)5-7-19-8-6-17)18(21,14-3-1-9-23-14)15-4-2-10-24-15;1-3-2/h1-4,9-10,13,19,21H,5-8,11-12H2;3H2,1-2H3
InChIKeySKWOHMCKXCJRKN-UHFFFAOYSA-N
MW407.60 g/mol
LogP4.54
Rot. Bonds4

About 7-azaspiro[3.5]nonan-2-yl 2-hydroxy-2,2-dithiophen-2-ylacetate;propane

7-azaspiro[3.5]nonan-2-yl 2-hydroxy-2,2-dithiophen-2-ylacetate;propane (PubChem CID 145233949) has the molecular formula C21H29NO3S2 and a molecular weight of 407.60 g/mol. Its IUPAC name is 7-azaspiro[3.5]nonan-2-yl 2-hydroxy-2,2-dithiophen-2-ylacetate;propane.

Molecular Properties

Compound Name7-azaspiro[3.5]nonan-2-yl 2-hydroxy-2,2-dithiophen-2-ylacetate;propane
PubChem CID145233949
Molecular FormulaC21H29NO3S2
Molecular Weight407.60 g/mol
Exact Mass407.16
IUPAC Name7-azaspiro[3.5]nonan-2-yl 2-hydroxy-2,2-dithiophen-2-ylacetate;propane
SMILESCCC.O=C(OC1CC2(CCNCC2)C1)C(O)(c1cccs1)c1cccs1
InChIInChI=1S/C18H21NO3S2.C3H8/c20-16(22-13-11-17(12-13)5-7-19-8-6-17)18(21,14-3-1-9-23-14)15-4-2-10-24-15;1-3-2/h1-4,9-10,13,19,21H,5-8,11-12H2;3H2,1-2H3
InChIKeySKWOHMCKXCJRKN-UHFFFAOYSA-N
XLogP4.54
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.60
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate
CID 122689779
tert-butyl 2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-8-azaspiro[3.6]decane-8-carboxylate
CID 155669119
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
[(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
8-oxabicyclo[5.1.0]octan-4-yl 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 126707833
3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 89484878
[(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
[(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
[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
[(3S,8S,10S)-6,6-dimethyl-9,11-dioxa-6-azoniatetracyclo[5.4.0.01,5.08,10]undecan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 163575035

Frequently Asked Questions

What is the IUPAC name of 7-azaspiro[3.5]nonan-2-yl 2-hydroxy-2,2-dithiophen-2-ylacetate;propane?
The IUPAC name of 7-azaspiro[3.5]nonan-2-yl 2-hydroxy-2,2-dithiophen-2-ylacetate;propane (CID 145233949) is 7-azaspiro[3.5]nonan-2-yl 2-hydroxy-2,2-dithiophen-2-ylacetate;propane.
What is the SMILES notation for 7-azaspiro[3.5]nonan-2-yl 2-hydroxy-2,2-dithiophen-2-ylacetate;propane?
The canonical SMILES for 7-azaspiro[3.5]nonan-2-yl 2-hydroxy-2,2-dithiophen-2-ylacetate;propane is CCC.O=C(OC1CC2(CCNCC2)C1)C(O)(c1cccs1)c1cccs1.
What is the InChIKey of 7-azaspiro[3.5]nonan-2-yl 2-hydroxy-2,2-dithiophen-2-ylacetate;propane?
The InChIKey is SKWOHMCKXCJRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S2.C3H8/c20-16(22-13-11-17(12-13)5-7-19-8-6-17)18(21,14-3-1-9-23-14)15-4-2-10-24-15;1-3-2/h1-4,9-10,13,19,21H,5-8,11-12H2;3H2,1-2H3.
What are the key properties of 7-azaspiro[3.5]nonan-2-yl 2-hydroxy-2,2-dithiophen-2-ylacetate;propane?
7-azaspiro[3.5]nonan-2-yl 2-hydroxy-2,2-dithiophen-2-ylacetate;propane has a molecular weight of 407.60 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-azaspiro[3.5]nonan-2-yl 2-hydroxy-2,2-dithiophen-2-ylacetate;propane is sourced from PubChem (CID 145233949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).