[(3R)-1-[2-(3-carbamoyl-4-hydroxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate

C30H32N3O5+ — CID 88875283

IUPAC[(3R)-1-[2-(3-carbamoyl-4-hydroxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate
SMILESNC(=O)c1cc(C(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)C(Nc2ccccc2)c2ccccc2)C3)ccc1O
InChIInChI=1S/C30H31N3O5/c31-29(36)24-17-22(11-12-25(24)34)26(35)18-33-15-13-20(14-16-33)27(19-33)38-30(37)28(21-7-3-1-4-8-21)32-23-9-5-2-6-10-23/h1-12,17,20,27-28,32H,13-16,18-19H2,(H2-,31,34,35,36)/p+1/t20?,27-,28?,33?/m0/s1
InChIKeyKLMCPYGJTFBUAY-PVVDUQOGSA-O
MW514.60 g/mol
LogP3.68
Rot. Bonds9

About [(3R)-1-[2-(3-carbamoyl-4-hydroxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate

[(3R)-1-[2-(3-carbamoyl-4-hydroxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate (PubChem CID 88875283) has the molecular formula C30H32N3O5+ and a molecular weight of 514.60 g/mol. Its IUPAC name is [(3R)-1-[2-(3-carbamoyl-4-hydroxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate.

Molecular Properties

Compound Name[(3R)-1-[2-(3-carbamoyl-4-hydroxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate
PubChem CID88875283
Molecular FormulaC30H32N3O5+
Molecular Weight514.60 g/mol
Exact Mass514.23
IUPAC Name[(3R)-1-[2-(3-carbamoyl-4-hydroxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate
SMILESNC(=O)c1cc(C(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)C(Nc2ccccc2)c2ccccc2)C3)ccc1O
InChIInChI=1S/C30H31N3O5/c31-29(36)24-17-22(11-12-25(24)34)26(35)18-33-15-13-20(14-16-33)27(19-33)38-30(37)28(21-7-3-1-4-8-21)32-23-9-5-2-6-10-23/h1-12,17,20,27-28,32H,13-16,18-19H2,(H2-,31,34,35,36)/p+1/t20?,27-,28?,33?/m0/s1
InChIKeyKLMCPYGJTFBUAY-PVVDUQOGSA-O
XLogP3.68
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.60
LogP ≤ 53.68
H-Bond Donors ≤ 53
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-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate chloride
CID 86691136
[(3R)-1-[2-(3,4-dichlorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate;methane
CID 161488893
[(3R)-1-[2-(4-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-anilino-2-phenylacetate
CID 46841818
[(3R)-1-[2-(4-methylphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate
CID 87573511
[(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-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate
CID 59401142
[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-(4-ethoxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate
CID 88875397
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(3-fluorophenyl)acetate
CID 59401209
[(3R)-1-[2-oxo-2-(2-oxo-1,3-dihydroindol-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate bromide
CID 46842408
[(3R)-1-[2-(5-methylthiophen-3-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate
CID 87395537
ethyl 3-[[2-oxo-2-[[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethyl]amino]benzoate
CID 59401170

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2-(3-carbamoyl-4-hydroxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate?
The IUPAC name of [(3R)-1-[2-(3-carbamoyl-4-hydroxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate (CID 88875283) is [(3R)-1-[2-(3-carbamoyl-4-hydroxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate.
What is the SMILES notation for [(3R)-1-[2-(3-carbamoyl-4-hydroxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate?
The canonical SMILES for [(3R)-1-[2-(3-carbamoyl-4-hydroxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate is NC(=O)c1cc(C(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)C(Nc2ccccc2)c2ccccc2)C3)ccc1O.
What is the InChIKey of [(3R)-1-[2-(3-carbamoyl-4-hydroxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate?
The InChIKey is KLMCPYGJTFBUAY-PVVDUQOGSA-O. The full InChI is InChI=1S/C30H31N3O5/c31-29(36)24-17-22(11-12-25(24)34)26(35)18-33-15-13-20(14-16-33)27(19-33)38-30(37)28(21-7-3-1-4-8-21)32-23-9-5-2-6-10-23/h1-12,17,20,27-28,32H,13-16,18-19H2,(H2-,31,34,35,36)/p+1/t20?,27-,28?,33?/m0/s1.
What are the key properties of [(3R)-1-[2-(3-carbamoyl-4-hydroxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate?
[(3R)-1-[2-(3-carbamoyl-4-hydroxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate has a molecular weight of 514.60 g/mol, XLogP of 3.68, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[2-(3-carbamoyl-4-hydroxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate is sourced from PubChem (CID 88875283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).