4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2,4-difluoroanilino]methyl]benzoic acid

C22H22F2N2O4 — CID 134247100

IUPAC4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2,4-difluoroanilino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN(C(=O)O[C@H]2CN3CCC2CC3)c2ccc(F)cc2F)cc1
InChIInChI=1S/C22H22F2N2O4/c23-17-5-6-19(18(24)11-17)26(12-14-1-3-16(4-2-14)21(27)28)22(29)30-20-13-25-9-7-15(20)8-10-25/h1-6,11,15,20H,7-10,12-13H2,(H,27,28)/t20-/m0/s1
InChIKeyOYCHZWROWRQOPE-FQEVSTJZSA-N
MW416.42 g/mol
LogP3.90
Rot. Bonds5

About 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2,4-difluoroanilino]methyl]benzoic acid

4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2,4-difluoroanilino]methyl]benzoic acid (PubChem CID 134247100) has the molecular formula C22H22F2N2O4 and a molecular weight of 416.42 g/mol. Its IUPAC name is 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2,4-difluoroanilino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2,4-difluoroanilino]methyl]benzoic acid
PubChem CID134247100
Molecular FormulaC22H22F2N2O4
Molecular Weight416.42 g/mol
Exact Mass416.15
IUPAC Name4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2,4-difluoroanilino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN(C(=O)O[C@H]2CN3CCC2CC3)c2ccc(F)cc2F)cc1
InChIInChI=1S/C22H22F2N2O4/c23-17-5-6-19(18(24)11-17)26(12-14-1-3-16(4-2-14)21(27)28)22(29)30-20-13-25-9-7-15(20)8-10-25/h1-6,11,15,20H,7-10,12-13H2,(H,27,28)/t20-/m0/s1
InChIKeyOYCHZWROWRQOPE-FQEVSTJZSA-N
XLogP3.90
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2,4-difluoroanilino]methyl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2,4-difluoroanilino]methyl]benzoate
CID 90193361
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
2-[4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenyl]acetic acid
CID 134247000
(2S)-1-[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 90203262
1-[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoyl]piperidine-2-carboxylic acid
CID 90203295
methyl 4-[[N-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl]-2,4-difluoroanilino]methyl]benzoate
CID 163475357
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-[(5-bromothiophen-2-yl)methyl]-N-(2-fluorophenyl)carbamate
CID 69278050
4-(1-azabicyclo[2.2.2]octan-3-yloxy)benzoic acid
CID 117053480

Frequently Asked Questions

What is the IUPAC name of 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2,4-difluoroanilino]methyl]benzoic acid?
The IUPAC name of 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2,4-difluoroanilino]methyl]benzoic acid (CID 134247100) is 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2,4-difluoroanilino]methyl]benzoic acid.
What is the SMILES notation for 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2,4-difluoroanilino]methyl]benzoic acid?
The canonical SMILES for 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2,4-difluoroanilino]methyl]benzoic acid is O=C(O)c1ccc(CN(C(=O)O[C@H]2CN3CCC2CC3)c2ccc(F)cc2F)cc1.
What is the InChIKey of 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2,4-difluoroanilino]methyl]benzoic acid?
The InChIKey is OYCHZWROWRQOPE-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H22F2N2O4/c23-17-5-6-19(18(24)11-17)26(12-14-1-3-16(4-2-14)21(27)28)22(29)30-20-13-25-9-7-15(20)8-10-25/h1-6,11,15,20H,7-10,12-13H2,(H,27,28)/t20-/m0/s1.
What are the key properties of 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2,4-difluoroanilino]methyl]benzoic acid?
4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2,4-difluoroanilino]methyl]benzoic acid has a molecular weight of 416.42 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2,4-difluoroanilino]methyl]benzoic acid is sourced from PubChem (CID 134247100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).