2-[[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenoxy]methyl]benzoic acid

C29H30N2O5 — CID 141471802

IUPAC2-[[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenoxy]methyl]benzoic acid
SMILESO=C(O)c1ccccc1COc1cccc(CN(C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)c1
InChIInChI=1S/C29H30N2O5/c32-28(33)26-12-5-4-8-23(26)20-35-25-11-6-7-21(17-25)18-31(24-9-2-1-3-10-24)29(34)36-27-19-30-15-13-22(27)14-16-30/h1-12,17,22,27H,13-16,18-20H2,(H,32,33)/t27-/m0/s1
InChIKeyNQVDDPFDJULYQV-MHZLTWQESA-N
MW486.57 g/mol
LogP5.20
Rot. Bonds8

About 2-[[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenoxy]methyl]benzoic acid

2-[[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenoxy]methyl]benzoic acid (PubChem CID 141471802) has the molecular formula C29H30N2O5 and a molecular weight of 486.57 g/mol. Its IUPAC name is 2-[[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenoxy]methyl]benzoic acid
PubChem CID141471802
Molecular FormulaC29H30N2O5
Molecular Weight486.57 g/mol
Exact Mass486.22
IUPAC Name2-[[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenoxy]methyl]benzoic acid
SMILESO=C(O)c1ccccc1COc1cccc(CN(C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)c1
InChIInChI=1S/C29H30N2O5/c32-28(33)26-12-5-4-8-23(26)20-35-25-11-6-7-21(17-25)18-31(24-9-2-1-3-10-24)29(34)36-27-19-30-15-13-22(27)14-16-30/h1-12,17,22,27H,13-16,18-20H2,(H,32,33)/t27-/m0/s1
InChIKeyNQVDDPFDJULYQV-MHZLTWQESA-N
XLogP5.20
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.57
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-[[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenoxy]methyl]-2-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoic acid
CID 90188152
2-[4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenyl]acetic acid
CID 134247000
1-azabicyclo[2.2.2]octan-3-yl N-benzyl-N-(3-bromophenyl)carbamate
CID 10158758
1-azabicyclo[2.2.2]octan-3-yl N-[(3,4-dichlorophenyl)methyl]-N-phenylcarbamate
CID 10179406
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-ethyl-N-phenylcarbamate
CID 118563722
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-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate;hydrochloride
CID 141254188
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate
CID 42629012
methyl 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-chloroanilino]methyl]benzoate
CID 90193352
1-azabicyclo[2.2.2]octan-3-yl N-[2-(3,4-dimethoxyphenyl)ethyl]-N-phenylcarbamate
CID 155565770
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-chlorophenyl)-N-[(2,3,4-trifluorophenyl)methyl]carbamate
CID 147878161
[(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-[[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 2-[[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenoxy]methyl]benzoic acid (CID 141471802) is 2-[[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 2-[[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 2-[[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenoxy]methyl]benzoic acid is O=C(O)c1ccccc1COc1cccc(CN(C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)c1.
What is the InChIKey of 2-[[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenoxy]methyl]benzoic acid?
The InChIKey is NQVDDPFDJULYQV-MHZLTWQESA-N. The full InChI is InChI=1S/C29H30N2O5/c32-28(33)26-12-5-4-8-23(26)20-35-25-11-6-7-21(17-25)18-31(24-9-2-1-3-10-24)29(34)36-27-19-30-15-13-22(27)14-16-30/h1-12,17,22,27H,13-16,18-20H2,(H,32,33)/t27-/m0/s1.
What are the key properties of 2-[[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenoxy]methyl]benzoic acid?
2-[[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 486.57 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 141471802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).