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

C23H26N2O5 — CID 134280156

IUPAC3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]-2-hydroxybenzoic acid
SMILESO=C(O)c1cccc(CNC(C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)c1O
InChIInChI=1S/C23H26N2O5/c26-21-17(7-4-8-18(21)22(27)28)13-24-20(16-5-2-1-3-6-16)23(29)30-19-14-25-11-9-15(19)10-12-25/h1-8,15,19-20,24,26H,9-14H2,(H,27,28)/t19-,20?/m0/s1
InChIKeyQVEWQPVXHVAYEC-XJDOXCRVSA-N
MW410.47 g/mol
LogP2.56
Rot. Bonds7

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

3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]-2-hydroxybenzoic acid (PubChem CID 134280156) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]-2-hydroxybenzoic acid
PubChem CID134280156
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Name3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]-2-hydroxybenzoic acid
SMILESO=C(O)c1cccc(CNC(C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)c1O
InChIInChI=1S/C23H26N2O5/c26-21-17(7-4-8-18(21)22(27)28)13-24-20(16-5-2-1-3-6-16)23(29)30-19-14-25-11-9-15(19)10-12-25/h1-8,15,19-20,24,26H,9-14H2,(H,27,28)/t19-,20?/m0/s1
InChIKeyQVEWQPVXHVAYEC-XJDOXCRVSA-N
XLogP2.56
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[(4-fluorophenyl)methylamino]-2-phenylacetate
CID 59401102
1-azabicyclo[2.2.2]octan-3-yl 2-(methoxycarbonylamino)-2-phenylacetate
CID 67607569
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-amino-2-phenylacetate
CID 86720689
[(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] (2R)-2-(4-fluoroanilino)-2-phenylacetate
CID 59401133
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-phenylacetate
CID 141054265
[(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-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 67425060
1-azabicyclo[2.2.2]octan-3-yl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-2-phenylacetate
CID 67605948
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(thiophen-3-ylamino)acetate
CID 141314579
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-phenylpropanoate
CID 144638538
methyl 4-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]benzoate
CID 46840421

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]-2-hydroxybenzoic acid?
The IUPAC name of 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]-2-hydroxybenzoic acid (CID 134280156) is 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]-2-hydroxybenzoic acid?
The canonical SMILES for 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]-2-hydroxybenzoic acid is O=C(O)c1cccc(CNC(C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)c1O.
What is the InChIKey of 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]-2-hydroxybenzoic acid?
The InChIKey is QVEWQPVXHVAYEC-XJDOXCRVSA-N. The full InChI is InChI=1S/C23H26N2O5/c26-21-17(7-4-8-18(21)22(27)28)13-24-20(16-5-2-1-3-6-16)23(29)30-19-14-25-11-9-15(19)10-12-25/h1-8,15,19-20,24,26H,9-14H2,(H,27,28)/t19-,20?/m0/s1.
What are the key properties of 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]-2-hydroxybenzoic acid?
3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]-2-hydroxybenzoic acid has a molecular weight of 410.47 g/mol, XLogP of 2.56, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 134280156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).