[(3R)-1-[2-amino-1-(3H-1,2-oxazol-2-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate

C22H26N3O5S2+ — CID 87456209

IUPAC[(3R)-1-[2-amino-1-(3H-1,2-oxazol-2-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
SMILESNC(=O)C(N1CC=CO1)[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1cccs1)c1cccs1)C2
InChIInChI=1S/C22H25N3O5S2/c23-19(26)20(24-8-3-11-29-24)25-9-6-15(7-10-25)16(14-25)30-21(27)22(28,17-4-1-12-31-17)18-5-2-13-32-18/h1-5,11-13,15-16,20,28H,6-10,14H2,(H-,23,26)/p+1/t15?,16-,20?,25?/m0/s1
InChIKeySJOQKZDKTGOOKS-QFACKKDNSA-O
MW476.60 g/mol
LogP1.77
Rot. Bonds7

About [(3R)-1-[2-amino-1-(3H-1,2-oxazol-2-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate

[(3R)-1-[2-amino-1-(3H-1,2-oxazol-2-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate (PubChem CID 87456209) has the molecular formula C22H26N3O5S2+ and a molecular weight of 476.60 g/mol. Its IUPAC name is [(3R)-1-[2-amino-1-(3H-1,2-oxazol-2-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate.

Molecular Properties

Compound Name[(3R)-1-[2-amino-1-(3H-1,2-oxazol-2-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
PubChem CID87456209
Molecular FormulaC22H26N3O5S2+
Molecular Weight476.60 g/mol
Exact Mass476.13
IUPAC Name[(3R)-1-[2-amino-1-(3H-1,2-oxazol-2-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
SMILESNC(=O)C(N1CC=CO1)[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1cccs1)c1cccs1)C2
InChIInChI=1S/C22H25N3O5S2/c23-19(26)20(24-8-3-11-29-24)25-9-6-15(7-10-25)16(14-25)30-21(27)22(28,17-4-1-12-31-17)18-5-2-13-32-18/h1-5,11-13,15-16,20,28H,6-10,14H2,(H-,23,26)/p+1/t15?,16-,20?,25?/m0/s1
InChIKeySJOQKZDKTGOOKS-QFACKKDNSA-O
XLogP1.77
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(3R)-1-[2-amino-1-(3H-1,2-oxazol-2-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate with MolForge

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Related Compounds

[1-[1-(3-methylphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 129151937
[(3R)-1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
CID 44545006
[(3R)-1-(cyclohexylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 11410393
[(3R)-1-[(4-chlorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 44545119
[(3R)-1-[2-(2-methoxyethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 11455395
[(3R)-1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 11307878
[(3R)-1-(2-ethoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
CID 11341047
[(3R)-1-[2-(cyclohexylcarbamoyloxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 67496131
[(3R)-1-[(3,5-difluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
CID 44545225
[(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 86611383
[1-[3-[2-(hydroxymethyl)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 67269117
ethyl 4-[(3R)-3-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]butanoate;2,2,2-trifluoroacetate
CID 11180698

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2-amino-1-(3H-1,2-oxazol-2-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The IUPAC name of [(3R)-1-[2-amino-1-(3H-1,2-oxazol-2-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate (CID 87456209) is [(3R)-1-[2-amino-1-(3H-1,2-oxazol-2-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate.
What is the SMILES notation for [(3R)-1-[2-amino-1-(3H-1,2-oxazol-2-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The canonical SMILES for [(3R)-1-[2-amino-1-(3H-1,2-oxazol-2-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate is NC(=O)C(N1CC=CO1)[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1cccs1)c1cccs1)C2.
What is the InChIKey of [(3R)-1-[2-amino-1-(3H-1,2-oxazol-2-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The InChIKey is SJOQKZDKTGOOKS-QFACKKDNSA-O. The full InChI is InChI=1S/C22H25N3O5S2/c23-19(26)20(24-8-3-11-29-24)25-9-6-15(7-10-25)16(14-25)30-21(27)22(28,17-4-1-12-31-17)18-5-2-13-32-18/h1-5,11-13,15-16,20,28H,6-10,14H2,(H-,23,26)/p+1/t15?,16-,20?,25?/m0/s1.
What are the key properties of [(3R)-1-[2-amino-1-(3H-1,2-oxazol-2-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
[(3R)-1-[2-amino-1-(3H-1,2-oxazol-2-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate has a molecular weight of 476.60 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[2-amino-1-(3H-1,2-oxazol-2-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate is sourced from PubChem (CID 87456209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).