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

C26H34N3O5+ — CID 87456809

IUPAC[(3R)-1-[2-amino-1-(1,2-oxazol-3-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
SMILESNC(=O)C(c1ccon1)[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccccc1)C1CCCCC1)C2
InChIInChI=1S/C26H33N3O5/c27-24(30)23(21-13-16-33-28-21)29-14-11-18(12-15-29)22(17-29)34-25(31)26(32,19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1,3-4,7-8,13,16,18,20,22-23,32H,2,5-6,9-12,14-15,17H2,(H-,27,30)/p+1/t18?,22-,23?,26?,29?/m0/s1
InChIKeyQUXUQWAJNKRTIT-AOJQXWKQSA-O
MW468.57 g/mol
LogP2.82
Rot. Bonds7

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

[(3R)-1-[2-amino-1-(1,2-oxazol-3-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate (PubChem CID 87456809) has the molecular formula C26H34N3O5+ and a molecular weight of 468.57 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-cyclohexyl-2-hydroxy-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-cyclohexyl-2-hydroxy-2-phenylacetate
PubChem CID87456809
Molecular FormulaC26H34N3O5+
Molecular Weight468.57 g/mol
Exact Mass468.25
IUPAC Name[(3R)-1-[2-amino-1-(1,2-oxazol-3-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
SMILESNC(=O)C(c1ccon1)[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccccc1)C1CCCCC1)C2
InChIInChI=1S/C26H33N3O5/c27-24(30)23(21-13-16-33-28-21)29-14-11-18(12-15-29)22(17-29)34-25(31)26(32,19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1,3-4,7-8,13,16,18,20,22-23,32H,2,5-6,9-12,14-15,17H2,(H-,27,30)/p+1/t18?,22-,23?,26?,29?/m0/s1
InChIKeyQUXUQWAJNKRTIT-AOJQXWKQSA-O
XLogP2.82
TPSA115.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 52.82
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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Related Compounds

[(3R)-1-(2-amino-2-oxo-1-pyrimidin-4-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 87457101
[(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
[(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
[(3R)-1-(2-amino-2-oxo-1-pyrimidin-5-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-(furan-3-yl)-2-hydroxyacetate
CID 87456901
[(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 24811819
[(3R)-1-(2-amino-2-oxo-1-pyrimidin-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate
CID 87456381
tris([(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate);phosphate
CID 160933824
[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 10303956
[(1R)-1-methyl-1-[2-(1,2-oxazol-3-yl)ethyl]piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 11597081
[1-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 67539857
[(1R)-1-(1,2-oxazol-3-yl)-4-piperidin-1-ylbutyl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 69370161
[1-(2-amino-2-oxo-1-pyridazin-3-ylethyl)-1-methylpiperidin-1-ium-4-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 87197910

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-cyclohexyl-2-hydroxy-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-cyclohexyl-2-hydroxy-2-phenylacetate (CID 87456809) is [(3R)-1-[2-amino-1-(1,2-oxazol-3-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-hydroxy-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-cyclohexyl-2-hydroxy-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-cyclohexyl-2-hydroxy-2-phenylacetate is NC(=O)C(c1ccon1)[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccccc1)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-cyclohexyl-2-hydroxy-2-phenylacetate?
The InChIKey is QUXUQWAJNKRTIT-AOJQXWKQSA-O. The full InChI is InChI=1S/C26H33N3O5/c27-24(30)23(21-13-16-33-28-21)29-14-11-18(12-15-29)22(17-29)34-25(31)26(32,19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1,3-4,7-8,13,16,18,20,22-23,32H,2,5-6,9-12,14-15,17H2,(H-,27,30)/p+1/t18?,22-,23?,26?,29?/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-cyclohexyl-2-hydroxy-2-phenylacetate?
[(3R)-1-[2-amino-1-(1,2-oxazol-3-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate has a molecular weight of 468.57 g/mol, XLogP of 2.82, 7 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-cyclohexyl-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 87456809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).