[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(2-fluoroanilino)-2-phenylacetate

C29H30FN2O3+ — CID 59401179

IUPAC[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(2-fluoroanilino)-2-phenylacetate
SMILESO=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C(Nc1ccccc1F)c1ccccc1)C2)c1ccccc1
InChIInChI=1S/C29H30FN2O3/c30-24-13-7-8-14-25(24)31-28(23-11-5-2-6-12-23)29(34)35-27-20-32(17-15-22(27)16-18-32)19-26(33)21-9-3-1-4-10-21/h1-14,22,27-28,31H,15-20H2/q+1/t22?,27-,28?,32?/m0/s1
InChIKeyVPXIZVMMXKLMEM-RVPUKUGYSA-N
MW473.57 g/mol
LogP5.01
Rot. Bonds8

About [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(2-fluoroanilino)-2-phenylacetate

[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(2-fluoroanilino)-2-phenylacetate (PubChem CID 59401179) has the molecular formula C29H30FN2O3+ and a molecular weight of 473.57 g/mol. Its IUPAC name is [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(2-fluoroanilino)-2-phenylacetate.

Molecular Properties

Compound Name[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(2-fluoroanilino)-2-phenylacetate
PubChem CID59401179
Molecular FormulaC29H30FN2O3+
Molecular Weight473.57 g/mol
Exact Mass473.22
IUPAC Name[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(2-fluoroanilino)-2-phenylacetate
SMILESO=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C(Nc1ccccc1F)c1ccccc1)C2)c1ccccc1
InChIInChI=1S/C29H30FN2O3/c30-24-13-7-8-14-25(24)31-28(23-11-5-2-6-12-23)29(34)35-27-20-32(17-15-22(27)16-18-32)19-26(33)21-9-3-1-4-10-21/h1-14,22,27-28,31H,15-20H2/q+1/t22?,27-,28?,32?/m0/s1
InChIKeyVPXIZVMMXKLMEM-RVPUKUGYSA-N
XLogP5.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(2-acetylanilino)-2-phenylacetate
CID 59401141
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate chloride
CID 86691136
[(3R)-1-[2-(4-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-anilino-2-phenylacetate
CID 46841818
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(3-fluorophenyl)acetate
CID 59401209
[1-[2-[4-(4-fluorophenyl)phenyl]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate
CID 76828744
[(3R)-1-[2-(3-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate bromide
CID 87394408
[(3R)-1-[2-(4-methylphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate
CID 87573511
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(phenylmethoxycarbonylamino)acetate
CID 86665825
(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-anilino-2-[4-(trifluoromethyl)phenyl]acetate
CID 75218266
ethyl 3-[[2-oxo-2-[[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethyl]amino]benzoate
CID 59401170
(6-methyl-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-(2-fluoroanilino)-2-(4-fluorophenyl)acetate
CID 91089726
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(methanesulfonamido)-2-phenylacetate bromide
CID 86665852

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(2-fluoroanilino)-2-phenylacetate?
The IUPAC name of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(2-fluoroanilino)-2-phenylacetate (CID 59401179) is [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(2-fluoroanilino)-2-phenylacetate.
What is the SMILES notation for [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(2-fluoroanilino)-2-phenylacetate?
The canonical SMILES for [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(2-fluoroanilino)-2-phenylacetate is O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C(Nc1ccccc1F)c1ccccc1)C2)c1ccccc1.
What is the InChIKey of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(2-fluoroanilino)-2-phenylacetate?
The InChIKey is VPXIZVMMXKLMEM-RVPUKUGYSA-N. The full InChI is InChI=1S/C29H30FN2O3/c30-24-13-7-8-14-25(24)31-28(23-11-5-2-6-12-23)29(34)35-27-20-32(17-15-22(27)16-18-32)19-26(33)21-9-3-1-4-10-21/h1-14,22,27-28,31H,15-20H2/q+1/t22?,27-,28?,32?/m0/s1.
What are the key properties of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(2-fluoroanilino)-2-phenylacetate?
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(2-fluoroanilino)-2-phenylacetate has a molecular weight of 473.57 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(2-fluoroanilino)-2-phenylacetate is sourced from PubChem (CID 59401179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).