[(3R)-1-[2-amino-1-(1,2-oxazol-3-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-bis(furan-3-yl)-2-hydroxyacetate

C22H24N3O7+ — CID 87456846

IUPAC[(3R)-1-[2-amino-1-(1,2-oxazol-3-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-bis(furan-3-yl)-2-hydroxyacetate
SMILESNC(=O)C(c1ccon1)[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccoc1)c1ccoc1)C2
InChIInChI=1S/C22H23N3O7/c23-20(26)19(17-5-10-31-24-17)25-6-1-14(2-7-25)18(11-25)32-21(27)22(28,15-3-8-29-12-15)16-4-9-30-13-16/h3-5,8-10,12-14,18-19,28H,1-2,6-7,11H2,(H-,23,26)/p+1/t14?,18-,19?,25?/m0/s1
InChIKeyBABBOTDLEMPBPP-PAIUYBCYSA-O
MW442.45 g/mol
LogP1.48
Rot. Bonds7

About [(3R)-1-[2-amino-1-(1,2-oxazol-3-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-bis(furan-3-yl)-2-hydroxyacetate

[(3R)-1-[2-amino-1-(1,2-oxazol-3-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-bis(furan-3-yl)-2-hydroxyacetate (PubChem CID 87456846) has the molecular formula C22H24N3O7+ and a molecular weight of 442.45 g/mol. Its IUPAC name is [(3R)-1-[2-amino-1-(1,2-oxazol-3-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-bis(furan-3-yl)-2-hydroxyacetate.

Molecular Properties

Compound Name[(3R)-1-[2-amino-1-(1,2-oxazol-3-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-bis(furan-3-yl)-2-hydroxyacetate
PubChem CID87456846
Molecular FormulaC22H24N3O7+
Molecular Weight442.45 g/mol
Exact Mass442.16
IUPAC Name[(3R)-1-[2-amino-1-(1,2-oxazol-3-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-bis(furan-3-yl)-2-hydroxyacetate
SMILESNC(=O)C(c1ccon1)[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccoc1)c1ccoc1)C2
InChIInChI=1S/C22H23N3O7/c23-20(26)19(17-5-10-31-24-17)25-6-1-14(2-7-25)18(11-25)32-21(27)22(28,15-3-8-29-12-15)16-4-9-30-13-16/h3-5,8-10,12-14,18-19,28H,1-2,6-7,11H2,(H-,23,26)/p+1/t14?,18-,19?,25?/m0/s1
InChIKeyBABBOTDLEMPBPP-PAIUYBCYSA-O
XLogP1.48
TPSA141.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2-amino-1-(1,2-oxazol-3-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-bis(furan-3-yl)-2-hydroxyacetate?
The IUPAC name of [(3R)-1-[2-amino-1-(1,2-oxazol-3-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-bis(furan-3-yl)-2-hydroxyacetate (CID 87456846) is [(3R)-1-[2-amino-1-(1,2-oxazol-3-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-bis(furan-3-yl)-2-hydroxyacetate.
What is the SMILES notation for [(3R)-1-[2-amino-1-(1,2-oxazol-3-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-bis(furan-3-yl)-2-hydroxyacetate?
The canonical SMILES for [(3R)-1-[2-amino-1-(1,2-oxazol-3-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-bis(furan-3-yl)-2-hydroxyacetate is NC(=O)C(c1ccon1)[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccoc1)c1ccoc1)C2.
What is the InChIKey of [(3R)-1-[2-amino-1-(1,2-oxazol-3-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-bis(furan-3-yl)-2-hydroxyacetate?
The InChIKey is BABBOTDLEMPBPP-PAIUYBCYSA-O. The full InChI is InChI=1S/C22H23N3O7/c23-20(26)19(17-5-10-31-24-17)25-6-1-14(2-7-25)18(11-25)32-21(27)22(28,15-3-8-29-12-15)16-4-9-30-13-16/h3-5,8-10,12-14,18-19,28H,1-2,6-7,11H2,(H-,23,26)/p+1/t14?,18-,19?,25?/m0/s1.
What are the key properties of [(3R)-1-[2-amino-1-(1,2-oxazol-3-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-bis(furan-3-yl)-2-hydroxyacetate?
[(3R)-1-[2-amino-1-(1,2-oxazol-3-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-bis(furan-3-yl)-2-hydroxyacetate has a molecular weight of 442.45 g/mol, XLogP of 1.48, 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-(1,2-oxazol-3-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-bis(furan-3-yl)-2-hydroxyacetate is sourced from PubChem (CID 87456846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).