[(3R)-1-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate;2,2,2-trifluoroacetate

C30H32F3N3O5 — CID 87400034

IUPAC[(3R)-1-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate;2,2,2-trifluoroacetate
SMILESCn1cccc1C(=O)C[N+]12CCC(CC1)[C@@H](OC(=O)C(Nc1ccccc1)c1ccccc1)C2.O=C([O-])C(F)(F)F
InChIInChI=1S/C28H32N3O3.C2HF3O2/c1-30-16-8-13-24(30)25(32)19-31-17-14-21(15-18-31)26(20-31)34-28(33)27(22-9-4-2-5-10-22)29-23-11-6-3-7-12-23;3-2(4,5)1(6)7/h2-13,16,21,26-27,29H,14-15,17-20H2,1H3;(H,6,7)/q+1;/p-1/t21?,26-,27?,31?;/m0./s1
InChIKeyGGLNFAXEOFRUQU-BMGRUXBSSA-M
MW571.60 g/mol
LogP3.51
Rot. Bonds8

About [(3R)-1-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate;2,2,2-trifluoroacetate

[(3R)-1-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate;2,2,2-trifluoroacetate (PubChem CID 87400034) has the molecular formula C30H32F3N3O5 and a molecular weight of 571.60 g/mol. Its IUPAC name is [(3R)-1-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(3R)-1-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate;2,2,2-trifluoroacetate
PubChem CID87400034
Molecular FormulaC30H32F3N3O5
Molecular Weight571.60 g/mol
Exact Mass571.23
IUPAC Name[(3R)-1-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate;2,2,2-trifluoroacetate
SMILESCn1cccc1C(=O)C[N+]12CCC(CC1)[C@@H](OC(=O)C(Nc1ccccc1)c1ccccc1)C2.O=C([O-])C(F)(F)F
InChIInChI=1S/C28H32N3O3.C2HF3O2/c1-30-16-8-13-24(30)25(32)19-31-17-14-21(15-18-31)26(20-31)34-28(33)27(22-9-4-2-5-10-22)29-23-11-6-3-7-12-23;3-2(4,5)1(6)7/h2-13,16,21,26-27,29H,14-15,17-20H2,1H3;(H,6,7)/q+1;/p-1/t21?,26-,27?,31?;/m0./s1
InChIKeyGGLNFAXEOFRUQU-BMGRUXBSSA-M
XLogP3.51
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.60
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methylpyrrol-2-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate;2,2,2-trifluoroacetate?
The IUPAC name of [(3R)-1-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate;2,2,2-trifluoroacetate (CID 87400034) is [(3R)-1-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate;2,2,2-trifluoroacetate.
What is the SMILES notation for [(3R)-1-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate;2,2,2-trifluoroacetate?
The canonical SMILES for [(3R)-1-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate;2,2,2-trifluoroacetate is Cn1cccc1C(=O)C[N+]12CCC(CC1)[C@@H](OC(=O)C(Nc1ccccc1)c1ccccc1)C2.O=C([O-])C(F)(F)F.
What is the InChIKey of [(3R)-1-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate;2,2,2-trifluoroacetate?
The InChIKey is GGLNFAXEOFRUQU-BMGRUXBSSA-M. The full InChI is InChI=1S/C28H32N3O3.C2HF3O2/c1-30-16-8-13-24(30)25(32)19-31-17-14-21(15-18-31)26(20-31)34-28(33)27(22-9-4-2-5-10-22)29-23-11-6-3-7-12-23;3-2(4,5)1(6)7/h2-13,16,21,26-27,29H,14-15,17-20H2,1H3;(H,6,7)/q+1;/p-1/t21?,26-,27?,31?;/m0./s1.
What are the key properties of [(3R)-1-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate;2,2,2-trifluoroacetate?
[(3R)-1-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate;2,2,2-trifluoroacetate has a molecular weight of 571.60 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate;2,2,2-trifluoroacetate is sourced from PubChem (CID 87400034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).