2-[4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenyl]acetic acid

C23H26N2O4 — CID 134247000

IUPAC2-[4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CN(C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)cc1
InChIInChI=1S/C23H26N2O4/c26-22(27)14-17-6-8-18(9-7-17)15-25(20-4-2-1-3-5-20)23(28)29-21-16-24-12-10-19(21)11-13-24/h1-9,19,21H,10-16H2,(H,26,27)/t21-/m0/s1
InChIKeyYENWBHZPMLVKOX-NRFANRHFSA-N
MW394.47 g/mol
LogP3.55
Rot. Bonds6

About 2-[4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenyl]acetic acid

2-[4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenyl]acetic acid (PubChem CID 134247000) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is 2-[4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenyl]acetic acid
PubChem CID134247000
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name2-[4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CN(C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)cc1
InChIInChI=1S/C23H26N2O4/c26-22(27)14-17-6-8-18(9-7-17)15-25(20-4-2-1-3-5-20)23(28)29-21-16-24-12-10-19(21)11-13-24/h1-9,19,21H,10-16H2,(H,26,27)/t21-/m0/s1
InChIKeyYENWBHZPMLVKOX-NRFANRHFSA-N
XLogP3.55
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-azabicyclo[2.2.2]octan-3-yl N-[(3,4-dichlorophenyl)methyl]-N-phenylcarbamate
CID 10179406
1-azabicyclo[2.2.2]octan-3-yl N-benzyl-N-(3-bromophenyl)carbamate
CID 10158758
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-ethyl-N-phenylcarbamate
CID 118563722
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate;hydrochloride
CID 141254188
2-[[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenoxy]methyl]benzoic acid
CID 141471802
1-azabicyclo[2.2.2]octan-3-yl N-[2-(3,4-dimethoxyphenyl)ethyl]-N-phenylcarbamate
CID 155565770
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate
CID 42629012
4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-fluorobenzoic acid
CID 134246974
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-chlorophenyl)-N-[(2,3,4-trifluorophenyl)methyl]carbamate
CID 147878161
1-azabicyclo[2.2.2]octan-3-yl N-(2-methylpropoxy)-N-phenylcarbamate
CID 175352064
4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2,4-difluoroanilino]methyl]benzoic acid
CID 134247100
[(3R)-1-(2-hydroxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate
CID 18456722

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenyl]acetic acid (CID 134247000) is 2-[4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenyl]acetic acid is O=C(O)Cc1ccc(CN(C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)cc1.
What is the InChIKey of 2-[4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenyl]acetic acid?
The InChIKey is YENWBHZPMLVKOX-NRFANRHFSA-N. The full InChI is InChI=1S/C23H26N2O4/c26-22(27)14-17-6-8-18(9-7-17)15-25(20-4-2-1-3-5-20)23(28)29-21-16-24-12-10-19(21)11-13-24/h1-9,19,21H,10-16H2,(H,26,27)/t21-/m0/s1.
What are the key properties of 2-[4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenyl]acetic acid?
2-[4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenyl]acetic acid has a molecular weight of 394.47 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenyl]acetic acid is sourced from PubChem (CID 134247000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).