[(1R,4R,5R)-2-phenylmethoxycarbonyl-2-azabicyclo[2.2.1]heptan-5-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate

C27H24Cl2N2O5 — CID 139345564

IUPAC[(1R,4R,5R)-2-phenylmethoxycarbonyl-2-azabicyclo[2.2.1]heptan-5-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
SMILESO=C(O[C@@H]1C[C@H]2C[C@@H]1CN2C(=O)OCc1ccccc1)c1c(-c2c(Cl)cccc2Cl)noc1C1CC1
InChIInChI=1S/C27H24Cl2N2O5/c28-19-7-4-8-20(29)22(19)24-23(25(36-30-24)16-9-10-16)26(32)35-21-12-18-11-17(21)13-31(18)27(33)34-14-15-5-2-1-3-6-15/h1-8,16-18,21H,9-14H2/t17-,18-,21-/m1/s1
InChIKeyWUFBJFROBUQIQQ-DBXWQHBBSA-N
MW527.40 g/mol
LogP6.48
Rot. Bonds6

About [(1R,4R,5R)-2-phenylmethoxycarbonyl-2-azabicyclo[2.2.1]heptan-5-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate

[(1R,4R,5R)-2-phenylmethoxycarbonyl-2-azabicyclo[2.2.1]heptan-5-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate (PubChem CID 139345564) has the molecular formula C27H24Cl2N2O5 and a molecular weight of 527.40 g/mol. Its IUPAC name is [(1R,4R,5R)-2-phenylmethoxycarbonyl-2-azabicyclo[2.2.1]heptan-5-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[(1R,4R,5R)-2-phenylmethoxycarbonyl-2-azabicyclo[2.2.1]heptan-5-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
PubChem CID139345564
Molecular FormulaC27H24Cl2N2O5
Molecular Weight527.40 g/mol
Exact Mass526.11
IUPAC Name[(1R,4R,5R)-2-phenylmethoxycarbonyl-2-azabicyclo[2.2.1]heptan-5-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
SMILESO=C(O[C@@H]1C[C@H]2C[C@@H]1CN2C(=O)OCc1ccccc1)c1c(-c2c(Cl)cccc2Cl)noc1C1CC1
InChIInChI=1S/C27H24Cl2N2O5/c28-19-7-4-8-20(29)22(19)24-23(25(36-30-24)16-9-10-16)26(32)35-21-12-18-11-17(21)13-31(18)27(33)34-14-15-5-2-1-3-6-15/h1-8,16-18,21H,9-14H2/t17-,18-,21-/m1/s1
InChIKeyWUFBJFROBUQIQQ-DBXWQHBBSA-N
XLogP6.48
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.40
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1R,4R,5R)-2-phenylmethoxycarbonyl-2-azabicyclo[2.2.1]heptan-5-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate with MolForge

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Related Compounds

benzyl (1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 153418796
(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
benzyl (1S,4S,5R)-5-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 159157712
benzyl (1R,4R)-5-(4-nitrobenzoyl)oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 162785994
[(1S,4S,5S)-2-(4-fluoro-6-methoxycarbonyl-1,3-benzothiazol-2-yl)-2-azabicyclo[2.2.1]heptan-5-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
CID 139345693
[(1S,5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
CID 139577333
benzyl (1S,4S)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 166058020
benzyl (1S,4S,5R)-5-[[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate;benzyl (1S,4S,5R)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate;4-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazole;carbanide;2-chloro-6-fluorobenzaldehyde;(1Z)-2-chloro-6-fluoro-N-hydroxybenzenecarboximidoyl chloride;[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methanol;(NE)-N-[(2-chloro-6-fluorophenyl)methylidene]hydroxylamine;ethyl 3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazole-4-carboxylate;ethyl 3-cyclopropyl-3-oxopropanoate
CID 172958418
[(1R,5S)-8-[4-(methylsulfonylcarbamoyl)phenyl]-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
CID 139558539
[(5S)-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclobutyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
CID 166764572
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

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,5R)-2-phenylmethoxycarbonyl-2-azabicyclo[2.2.1]heptan-5-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate?
The IUPAC name of [(1R,4R,5R)-2-phenylmethoxycarbonyl-2-azabicyclo[2.2.1]heptan-5-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate (CID 139345564) is [(1R,4R,5R)-2-phenylmethoxycarbonyl-2-azabicyclo[2.2.1]heptan-5-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [(1R,4R,5R)-2-phenylmethoxycarbonyl-2-azabicyclo[2.2.1]heptan-5-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate?
The canonical SMILES for [(1R,4R,5R)-2-phenylmethoxycarbonyl-2-azabicyclo[2.2.1]heptan-5-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate is O=C(O[C@@H]1C[C@H]2C[C@@H]1CN2C(=O)OCc1ccccc1)c1c(-c2c(Cl)cccc2Cl)noc1C1CC1.
What is the InChIKey of [(1R,4R,5R)-2-phenylmethoxycarbonyl-2-azabicyclo[2.2.1]heptan-5-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate?
The InChIKey is WUFBJFROBUQIQQ-DBXWQHBBSA-N. The full InChI is InChI=1S/C27H24Cl2N2O5/c28-19-7-4-8-20(29)22(19)24-23(25(36-30-24)16-9-10-16)26(32)35-21-12-18-11-17(21)13-31(18)27(33)34-14-15-5-2-1-3-6-15/h1-8,16-18,21H,9-14H2/t17-,18-,21-/m1/s1.
What are the key properties of [(1R,4R,5R)-2-phenylmethoxycarbonyl-2-azabicyclo[2.2.1]heptan-5-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate?
[(1R,4R,5R)-2-phenylmethoxycarbonyl-2-azabicyclo[2.2.1]heptan-5-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate has a molecular weight of 527.40 g/mol, XLogP of 6.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,5R)-2-phenylmethoxycarbonyl-2-azabicyclo[2.2.1]heptan-5-yl] 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 139345564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).