(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

C20H20Cl2N2O4 — CID 139345692

IUPAC(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
SMILESO=C(O)N1C[C@@H]2C[C@H]1C[C@H]2OCc1c(-c2c(Cl)cccc2Cl)noc1C1CC1
InChIInChI=1S/C20H20Cl2N2O4/c21-14-2-1-3-15(22)17(14)18-13(19(28-23-18)10-4-5-10)9-27-16-7-12-6-11(16)8-24(12)20(25)26/h1-3,10-12,16H,4-9H2,(H,25,26)/t11-,12-,16+/m0/s1
InChIKeyRTUGDVCRSZQLST-MQIPJXDCSA-N
MW423.30 g/mol
LogP5.18
Rot. Bonds5

About (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

(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 (PubChem CID 139345692) has the molecular formula C20H20Cl2N2O4 and a molecular weight of 423.30 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139345692
Molecular FormulaC20H20Cl2N2O4
Molecular Weight423.30 g/mol
Exact Mass422.08
IUPAC Name(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
SMILESO=C(O)N1C[C@@H]2C[C@H]1C[C@H]2OCc1c(-c2c(Cl)cccc2Cl)noc1C1CC1
InChIInChI=1S/C20H20Cl2N2O4/c21-14-2-1-3-15(22)17(14)18-13(19(28-23-18)10-4-5-10)9-27-16-7-12-6-11(16)8-24(12)20(25)26/h1-3,10-12,16H,4-9H2,(H,25,26)/t11-,12-,16+/m0/s1
InChIKeyRTUGDVCRSZQLST-MQIPJXDCSA-N
XLogP5.18
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.30
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
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
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]-2,5-difluorobenzoic acid
CID 139345279
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
4-[[(1S,4S,5S)-2-azabicyclo[2.2.2]octan-5-yl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole
CID 153380475
(1S,2R,4S,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]bicyclo[2.2.1]heptan-2-ol
CID 155284491
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-[(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
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
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]-3-fluorophenyl]butanoic acid
CID 139345357
3-[3-cyano-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]propanoic acid
CID 134284707
4-[[(1S,4S,5R)-2-azabicyclo[2.2.1]heptan-5-yl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole;hydroiodide
CID 134285103

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)N1C[C@@H]2C[C@H]1C[C@H]2OCc1c(-c2c(Cl)cccc2Cl)noc1C1CC1.
What is the InChIKey of (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?
The InChIKey is RTUGDVCRSZQLST-MQIPJXDCSA-N. The full InChI is InChI=1S/C20H20Cl2N2O4/c21-14-2-1-3-15(22)17(14)18-13(19(28-23-18)10-4-5-10)9-27-16-7-12-6-11(16)8-24(12)20(25)26/h1-3,10-12,16H,4-9H2,(H,25,26)/t11-,12-,16+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 423.30 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139345692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).