[(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate bromide

C26H26BrN3O5 — CID 11555666

IUPAC[(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate bromide
SMILESO=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(O)c3ccccc3-c3ccccc31)C2)Nc1ccon1.[Br-]
InChIInChI=1S/C26H25N3O5.BrH/c30-24(27-23-11-14-33-28-23)16-29-12-9-17(10-13-29)22(15-29)34-25(31)26(32)20-7-3-1-5-18(20)19-6-2-4-8-21(19)26;/h1-8,11,14,17,22,32H,9-10,12-13,15-16H2;1H/t17?,22-,29?;/m0./s1
InChIKeyZALNUKXLKBGXRZ-YUXMWEGSSA-N
MW540.41 g/mol
LogP-0.31
Rot. Bonds5

About [(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate bromide

[(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate bromide (PubChem CID 11555666) has the molecular formula C26H26BrN3O5 and a molecular weight of 540.41 g/mol. Its IUPAC name is [(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate bromide.

Molecular Properties

Compound Name[(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate bromide
PubChem CID11555666
Molecular FormulaC26H26BrN3O5
Molecular Weight540.41 g/mol
Exact Mass539.11
IUPAC Name[(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate bromide
SMILESO=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(O)c3ccccc3-c3ccccc31)C2)Nc1ccon1.[Br-]
InChIInChI=1S/C26H25N3O5.BrH/c30-24(27-23-11-14-33-28-23)16-29-12-9-17(10-13-29)22(15-29)34-25(31)26(32)20-7-3-1-5-18(20)19-6-2-4-8-21(19)26;/h1-8,11,14,17,22,32H,9-10,12-13,15-16H2;1H/t17?,22-,29?;/m0./s1
InChIKeyZALNUKXLKBGXRZ-YUXMWEGSSA-N
XLogP-0.31
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.41
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate bromide?
The IUPAC name of [(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate bromide (CID 11555666) is [(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate bromide.
What is the SMILES notation for [(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate bromide?
The canonical SMILES for [(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate bromide is O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(O)c3ccccc3-c3ccccc31)C2)Nc1ccon1.[Br-].
What is the InChIKey of [(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate bromide?
The InChIKey is ZALNUKXLKBGXRZ-YUXMWEGSSA-N. The full InChI is InChI=1S/C26H25N3O5.BrH/c30-24(27-23-11-14-33-28-23)16-29-12-9-17(10-13-29)22(15-29)34-25(31)26(32)20-7-3-1-5-18(20)19-6-2-4-8-21(19)26;/h1-8,11,14,17,22,32H,9-10,12-13,15-16H2;1H/t17?,22-,29?;/m0./s1.
What are the key properties of [(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate bromide?
[(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate bromide has a molecular weight of 540.41 g/mol, XLogP of -0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate bromide is sourced from PubChem (CID 11555666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).