methyl 4-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]benzoate

C23H26N2O4 — CID 46840421

IUPACmethyl 4-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)cc1
InChIInChI=1S/C23H26N2O4/c1-28-22(26)18-7-9-19(10-8-18)24-21(17-5-3-2-4-6-17)23(27)29-20-15-25-13-11-16(20)12-14-25/h2-10,16,20-21,24H,11-15H2,1H3/t20-,21?/m0/s1
InChIKeyUSMKCDPJCXRVHE-BGERDNNASA-N
MW394.47 g/mol
LogP3.26
Rot. Bonds6

About methyl 4-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]benzoate

methyl 4-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]benzoate (PubChem CID 46840421) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is methyl 4-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]benzoate
PubChem CID46840421
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Namemethyl 4-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)cc1
InChIInChI=1S/C23H26N2O4/c1-28-22(26)18-7-9-19(10-8-18)24-21(17-5-3-2-4-6-17)23(27)29-20-15-25-13-11-16(20)12-14-25/h2-10,16,20-21,24H,11-15H2,1H3/t20-,21?/m0/s1
InChIKeyUSMKCDPJCXRVHE-BGERDNNASA-N
XLogP3.26
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]benzoate with MolForge

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Related Compounds

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-(4-fluoroanilino)-2-phenylacetate
CID 59401133
1-azabicyclo[2.2.2]octan-3-yl 2-(methoxycarbonylamino)-2-phenylacetate
CID 67607569
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(thiophen-3-ylamino)acetate
CID 141314579
1-azabicyclo[2.2.2]octan-3-yl 2-anilino-2-(3-fluorophenyl)acetate
CID 67124894
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(cyclohexylamino)-2-phenylacetate;ethane
CID 160770790
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-[3-(trifluoromethoxy)anilino]acetate
CID 59401212
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(phenylmethoxycarbonylamino)acetate
CID 67605836
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 67425060
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-anilino-2-thiophen-2-ylacetate
CID 58556939
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-phenylpropanoate
CID 144638538
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[(2-carbamoylthiophen-3-yl)amino]-2-phenylacetate
CID 54763973
3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-fluorophenyl)-2-oxoethyl]amino]benzoic acid
CID 134280101

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]benzoate (CID 46840421) is methyl 4-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]benzoate is COC(=O)c1ccc(NC(C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)cc1.
What is the InChIKey of methyl 4-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]benzoate?
The InChIKey is USMKCDPJCXRVHE-BGERDNNASA-N. The full InChI is InChI=1S/C23H26N2O4/c1-28-22(26)18-7-9-19(10-8-18)24-21(17-5-3-2-4-6-17)23(27)29-20-15-25-13-11-16(20)12-14-25/h2-10,16,20-21,24H,11-15H2,1H3/t20-,21?/m0/s1.
What are the key properties of methyl 4-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]benzoate?
methyl 4-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]benzoate has a molecular weight of 394.47 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]benzoate is sourced from PubChem (CID 46840421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).