[(3R)-1-[2-amino-1-(1,2-oxazol-3-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate

C26H29N4O4+ — CID 87462684

IUPAC[(3R)-1-[2-amino-1-(1,2-oxazol-3-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate
SMILESNC(=O)C(c1ccon1)[N+]12CCC(CC1)[C@@H](OC(=O)C(Nc1ccccc1)c1ccccc1)C2
InChIInChI=1S/C26H28N4O4/c27-25(31)24(21-13-16-33-29-21)30-14-11-18(12-15-30)22(17-30)34-26(32)23(19-7-3-1-4-8-19)28-20-9-5-2-6-10-20/h1-10,13,16,18,22-24,28H,11-12,14-15,17H2,(H-,27,31)/p+1/t18?,22-,23?,24?,30?/m0/s1
InChIKeyQGMGSADEROTXAS-WRVNPNLNSA-O
MW461.54 g/mol
LogP3.21
Rot. Bonds8

About [(3R)-1-[2-amino-1-(1,2-oxazol-3-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate

[(3R)-1-[2-amino-1-(1,2-oxazol-3-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate (PubChem CID 87462684) has the molecular formula C26H29N4O4+ and a molecular weight of 461.54 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-anilino-2-phenylacetate.

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-anilino-2-phenylacetate
PubChem CID87462684
Molecular FormulaC26H29N4O4+
Molecular Weight461.54 g/mol
Exact Mass461.22
IUPAC Name[(3R)-1-[2-amino-1-(1,2-oxazol-3-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate
SMILESNC(=O)C(c1ccon1)[N+]12CCC(CC1)[C@@H](OC(=O)C(Nc1ccccc1)c1ccccc1)C2
InChIInChI=1S/C26H28N4O4/c27-25(31)24(21-13-16-33-29-21)30-14-11-18(12-15-30)22(17-30)34-26(32)23(19-7-3-1-4-8-19)28-20-9-5-2-6-10-20/h1-10,13,16,18,22-24,28H,11-12,14-15,17H2,(H-,27,31)/p+1/t18?,22-,23?,24?,30?/m0/s1
InChIKeyQGMGSADEROTXAS-WRVNPNLNSA-O
XLogP3.21
TPSA107.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 53.21
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-amino-1-(1,2-oxazol-3-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate?
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-anilino-2-phenylacetate (CID 87462684) is [(3R)-1-[2-amino-1-(1,2-oxazol-3-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate.
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-anilino-2-phenylacetate?
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-anilino-2-phenylacetate is NC(=O)C(c1ccon1)[N+]12CCC(CC1)[C@@H](OC(=O)C(Nc1ccccc1)c1ccccc1)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-anilino-2-phenylacetate?
The InChIKey is QGMGSADEROTXAS-WRVNPNLNSA-O. The full InChI is InChI=1S/C26H28N4O4/c27-25(31)24(21-13-16-33-29-21)30-14-11-18(12-15-30)22(17-30)34-26(32)23(19-7-3-1-4-8-19)28-20-9-5-2-6-10-20/h1-10,13,16,18,22-24,28H,11-12,14-15,17H2,(H-,27,31)/p+1/t18?,22-,23?,24?,30?/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-anilino-2-phenylacetate?
[(3R)-1-[2-amino-1-(1,2-oxazol-3-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate has a molecular weight of 461.54 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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-anilino-2-phenylacetate is sourced from PubChem (CID 87462684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).