methyl 4-[[N-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl]-2,4-difluoroanilino]methyl]benzoate

C23H22F2N2O4 — CID 163475357

IUPACmethyl 4-[[N-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl]-2,4-difluoroanilino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)O[C@]23CN4CCC2C3C4)c2ccc(F)cc2F)cc1
InChIInChI=1S/C23H22F2N2O4/c1-30-21(28)15-4-2-14(3-5-15)11-27(20-7-6-16(24)10-19(20)25)22(29)31-23-13-26-9-8-17(23)18(23)12-26/h2-7,10,17-18H,8-9,11-13H2,1H3/t17?,18?,23-/m1/s1
InChIKeyBZXRHRKBXRIAAZ-QPFKGPCDSA-N
MW428.44 g/mol
LogP3.60
Rot. Bonds5

About methyl 4-[[N-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl]-2,4-difluoroanilino]methyl]benzoate

methyl 4-[[N-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl]-2,4-difluoroanilino]methyl]benzoate (PubChem CID 163475357) has the molecular formula C23H22F2N2O4 and a molecular weight of 428.44 g/mol. Its IUPAC name is methyl 4-[[N-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl]-2,4-difluoroanilino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[N-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl]-2,4-difluoroanilino]methyl]benzoate
PubChem CID163475357
Molecular FormulaC23H22F2N2O4
Molecular Weight428.44 g/mol
Exact Mass428.15
IUPAC Namemethyl 4-[[N-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl]-2,4-difluoroanilino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)O[C@]23CN4CCC2C3C4)c2ccc(F)cc2F)cc1
InChIInChI=1S/C23H22F2N2O4/c1-30-21(28)15-4-2-14(3-5-15)11-27(20-7-6-16(24)10-19(20)25)22(29)31-23-13-26-9-8-17(23)18(23)12-26/h2-7,10,17-18H,8-9,11-13H2,1H3/t17?,18?,23-/m1/s1
InChIKeyBZXRHRKBXRIAAZ-QPFKGPCDSA-N
XLogP3.60
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[N-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl]-2,4-difluoroanilino]methyl]benzoate 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]-2,4-difluoroanilino]methyl]benzoic acid
CID 134247100
N-(2,4-difluorophenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]morpholine-4-carboxamide;methyl 4-[[2,4-difluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate
CID 175784678
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl]-3-cyano-5-hydroxyanilino]methyl]benzoate
CID 144971192
methyl 4-[(2,4-difluorophenyl)methyl]benzoate
CID 101156425
methyl 4-[[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]methyl]benzoate
CID 9046148
1-azabicyclo[2.2.2]octane;[3-[(4-methoxycarbonylphenyl)methoxy]phenyl]methyl-phenylcarbamic acid
CID 144971450
methyl 4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
CID 126676707
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]urea
CID 86960180
methyl 4-[[4-fluoro-3-methyl-N-(morpholine-4-carbonyl)anilino]methyl]benzoate
CID 163940319
methyl 4-[(N-(4,4-difluoropiperidine-1-carbonyl)anilino)methyl]benzoate
CID 134584224
methyl 4-[[3-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate;morpholine-4-carboxamide
CID 175784630

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[N-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl]-2,4-difluoroanilino]methyl]benzoate?
The IUPAC name of methyl 4-[[N-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl]-2,4-difluoroanilino]methyl]benzoate (CID 163475357) is methyl 4-[[N-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl]-2,4-difluoroanilino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[N-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl]-2,4-difluoroanilino]methyl]benzoate?
The canonical SMILES for methyl 4-[[N-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl]-2,4-difluoroanilino]methyl]benzoate is COC(=O)c1ccc(CN(C(=O)O[C@]23CN4CCC2C3C4)c2ccc(F)cc2F)cc1.
What is the InChIKey of methyl 4-[[N-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl]-2,4-difluoroanilino]methyl]benzoate?
The InChIKey is BZXRHRKBXRIAAZ-QPFKGPCDSA-N. The full InChI is InChI=1S/C23H22F2N2O4/c1-30-21(28)15-4-2-14(3-5-15)11-27(20-7-6-16(24)10-19(20)25)22(29)31-23-13-26-9-8-17(23)18(23)12-26/h2-7,10,17-18H,8-9,11-13H2,1H3/t17?,18?,23-/m1/s1.
What are the key properties of methyl 4-[[N-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl]-2,4-difluoroanilino]methyl]benzoate?
methyl 4-[[N-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl]-2,4-difluoroanilino]methyl]benzoate has a molecular weight of 428.44 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[N-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl]-2,4-difluoroanilino]methyl]benzoate is sourced from PubChem (CID 163475357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).