methyl 4-[(1R,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoate

C27H26Cl2N2O4 — CID 139345366

IUPACmethyl 4-[(1R,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoate
SMILESCOC(=O)c1ccc(N2C[C@H]3C[C@@H]2C[C@@H]3OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cc1
InChIInChI=1S/C27H26Cl2N2O4/c1-33-27(32)16-7-9-18(10-8-16)31-13-17-11-19(31)12-23(17)34-14-20-25(30-35-26(20)15-5-6-15)24-21(28)3-2-4-22(24)29/h2-4,7-10,15,17,19,23H,5-6,11-14H2,1H3/t17-,19-,23+/m1/s1
InChIKeyIQZMKOMJGKBRMU-BOCKYXSRSA-N
MW513.42 g/mol
LogP6.50
Rot. Bonds7

About methyl 4-[(1R,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoate

methyl 4-[(1R,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoate (PubChem CID 139345366) has the molecular formula C27H26Cl2N2O4 and a molecular weight of 513.42 g/mol. Its IUPAC name is methyl 4-[(1R,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1R,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoate
PubChem CID139345366
Molecular FormulaC27H26Cl2N2O4
Molecular Weight513.42 g/mol
Exact Mass512.13
IUPAC Namemethyl 4-[(1R,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoate
SMILESCOC(=O)c1ccc(N2C[C@H]3C[C@@H]2C[C@@H]3OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cc1
InChIInChI=1S/C27H26Cl2N2O4/c1-33-27(32)16-7-9-18(10-8-16)31-13-17-11-19(31)12-23(17)34-14-20-25(30-35-26(20)15-5-6-15)24-21(28)3-2-4-22(24)29/h2-4,7-10,15,17,19,23H,5-6,11-14H2,1H3/t17-,19-,23+/m1/s1
InChIKeyIQZMKOMJGKBRMU-BOCKYXSRSA-N
XLogP6.50
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.42
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(1R,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoate with MolForge

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Related Compounds

methyl 3-[4-[(1S,4S,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]propanoate
CID 175693235
4-[[(1R,4R,5S)-2-azabicyclo[2.2.1]heptan-5-yl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole;4-[(1R,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoic acid;methyl 4-bromobenzoate;methyl 4-[(1R,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoate;hydrochloride
CID 160903168
4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-N-(2-methylsulfanylethyl)benzamide
CID 166695662
tert-butyl 4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dimethylphenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoate
CID 139345666
4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-N-hydroxy-3-methylbenzamide
CID 139345286
3-[[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoyl]sulfamoyl]propyl acetate;4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-N-(3-hydroxypropylsulfonyl)benzamide
CID 159971318
methyl 4-cyclobutyl-2-[(1S,4S,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-1,3-benzothiazole-6-carboxylate
CID 175692871
methyl 4-cyclobutyl-2-[(1R,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-1,3-benzothiazole-6-carboxylate
CID 139364997
(5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146540964
(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 139345692
methyl 2-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]acetate
CID 139364910
4-[2-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-2-oxoethyl]sulfonylbutan-2-yl acetate
CID 153418793

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoate?
The IUPAC name of methyl 4-[(1R,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoate (CID 139345366) is methyl 4-[(1R,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(1R,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoate?
The canonical SMILES for methyl 4-[(1R,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoate is COC(=O)c1ccc(N2C[C@H]3C[C@@H]2C[C@@H]3OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cc1.
What is the InChIKey of methyl 4-[(1R,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoate?
The InChIKey is IQZMKOMJGKBRMU-BOCKYXSRSA-N. The full InChI is InChI=1S/C27H26Cl2N2O4/c1-33-27(32)16-7-9-18(10-8-16)31-13-17-11-19(31)12-23(17)34-14-20-25(30-35-26(20)15-5-6-15)24-21(28)3-2-4-22(24)29/h2-4,7-10,15,17,19,23H,5-6,11-14H2,1H3/t17-,19-,23+/m1/s1.
What are the key properties of methyl 4-[(1R,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoate?
methyl 4-[(1R,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoate has a molecular weight of 513.42 g/mol, XLogP of 6.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1R,4R,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoate is sourced from PubChem (CID 139345366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).