[7-(dimethylamino)-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate

C19H23NO3S2 — CID 90991115

IUPAC[7-(dimethylamino)-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
SMILESCN(C)C1C2CCC1C(OC(=O)C(O)(c1cccs1)c1cccs1)C2
InChIInChI=1S/C19H23NO3S2/c1-20(2)17-12-7-8-13(17)14(11-12)23-18(21)19(22,15-5-3-9-24-15)16-6-4-10-25-16/h3-6,9-10,12-14,17,22H,7-8,11H2,1-2H3
InChIKeyBRBUJZMVWOMBPF-UHFFFAOYSA-N
MW377.53 g/mol
LogP3.32
Rot. Bonds5

About [7-(dimethylamino)-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate

[7-(dimethylamino)-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate (PubChem CID 90991115) has the molecular formula C19H23NO3S2 and a molecular weight of 377.53 g/mol. Its IUPAC name is [7-(dimethylamino)-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate.

Molecular Properties

Compound Name[7-(dimethylamino)-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
PubChem CID90991115
Molecular FormulaC19H23NO3S2
Molecular Weight377.53 g/mol
Exact Mass377.11
IUPAC Name[7-(dimethylamino)-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
SMILESCN(C)C1C2CCC1C(OC(=O)C(O)(c1cccs1)c1cccs1)C2
InChIInChI=1S/C19H23NO3S2/c1-20(2)17-12-7-8-13(17)14(11-12)23-18(21)19(22,15-5-3-9-24-15)16-6-4-10-25-16/h3-6,9-10,12-14,17,22H,7-8,11H2,1-2H3
InChIKeyBRBUJZMVWOMBPF-UHFFFAOYSA-N
XLogP3.32
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[7-[2-aminoethyl(methyl)amino]-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 58580038
[7-[3-(dimethylamino)propyl-methylamino]-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 58579987
[(1R,2R)-7-[methyl-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]amino]-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 25135062
benzyl-[(1S,2R)-2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium
CID 87366020
butyl-[2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium iodide
CID 169431381
[(1S,2R)-7-(1-methyl-4-phenylpiperidin-1-ium-1-yl)-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
CID 67347795
[2-[3-(4-cyanophenoxy)propyl-methylamino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 69175515
[2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium iodide
CID 169424032
[2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenylpropyl)azanium bromide
CID 77271382
[2-(benzylamino)-2-oxoethyl]-[(1S,2R)-2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium
CID 87365904
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
[(3R)-1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
CID 44545006

Frequently Asked Questions

What is the IUPAC name of [7-(dimethylamino)-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The IUPAC name of [7-(dimethylamino)-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate (CID 90991115) is [7-(dimethylamino)-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate.
What is the SMILES notation for [7-(dimethylamino)-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The canonical SMILES for [7-(dimethylamino)-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate is CN(C)C1C2CCC1C(OC(=O)C(O)(c1cccs1)c1cccs1)C2.
What is the InChIKey of [7-(dimethylamino)-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The InChIKey is BRBUJZMVWOMBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3S2/c1-20(2)17-12-7-8-13(17)14(11-12)23-18(21)19(22,15-5-3-9-24-15)16-6-4-10-25-16/h3-6,9-10,12-14,17,22H,7-8,11H2,1-2H3.
What are the key properties of [7-(dimethylamino)-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
[7-(dimethylamino)-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate has a molecular weight of 377.53 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(dimethylamino)-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate is sourced from PubChem (CID 90991115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).