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

C20H21Cl2NO3 — CID 155284491

IUPAC(1S,2R,4S,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]bicyclo[2.2.1]heptan-2-ol
SMILESO[C@@H]1C[C@@H]2C[C@H]1C[C@@H]2OCc1c(-c2c(Cl)cccc2Cl)noc1C1CC1
InChIInChI=1S/C20H21Cl2NO3/c21-14-2-1-3-15(22)18(14)19-13(20(26-23-19)10-4-5-10)9-25-17-8-11-6-12(17)7-16(11)24/h1-3,10-12,16-17,24H,4-9H2/t11-,12-,16+,17-/m0/s1
InChIKeyUTHFPDNVEDJJAB-NQERCMRGSA-N
MW394.30 g/mol
LogP5.20
Rot. Bonds5

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

(1S,2R,4S,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]bicyclo[2.2.1]heptan-2-ol (PubChem CID 155284491) has the molecular formula C20H21Cl2NO3 and a molecular weight of 394.30 g/mol. Its IUPAC name is (1S,2R,4S,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]bicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1S,2R,4S,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]bicyclo[2.2.1]heptan-2-ol
PubChem CID155284491
Molecular FormulaC20H21Cl2NO3
Molecular Weight394.30 g/mol
Exact Mass393.09
IUPAC Name(1S,2R,4S,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]bicyclo[2.2.1]heptan-2-ol
SMILESO[C@@H]1C[C@@H]2C[C@H]1C[C@@H]2OCc1c(-c2c(Cl)cccc2Cl)noc1C1CC1
InChIInChI=1S/C20H21Cl2NO3/c21-14-2-1-3-15(22)18(14)19-13(20(26-23-19)10-4-5-10)9-25-17-8-11-6-12(17)7-16(11)24/h1-3,10-12,16-17,24H,4-9H2/t11-,12-,16+,17-/m0/s1
InChIKeyUTHFPDNVEDJJAB-NQERCMRGSA-N
XLogP5.20
TPSA55.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.30
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

4-[[(1S,2S,4S,5S)-5-azido-2-bicyclo[2.2.1]heptanyl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole
CID 155284528
4-[[(1S,4S,5S)-2-azabicyclo[2.2.2]octan-5-yl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole
CID 153380475
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
(3R,3aR,6R,6aR)-6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;(3S,3aR,6R,6aR)-6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 159143355
(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
5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclooctan-1-ol
CID 138508088
5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(2-ethyl-4-methylcyclopentyl)oxymethyl]-1,2-oxazole
CID 142338433
bicyclo[2.2.1]hept-5-en-2-ol;4-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole;4-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole;4-(chloromethyl)-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole
CID 161162176
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
3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-methylbicyclo[3.2.1]octan-8-ol
CID 155297996
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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]bicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (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) is (1S,2R,4S,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]bicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1S,2R,4S,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]bicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1S,2R,4S,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]bicyclo[2.2.1]heptan-2-ol is O[C@@H]1C[C@@H]2C[C@H]1C[C@@H]2OCc1c(-c2c(Cl)cccc2Cl)noc1C1CC1.
What is the InChIKey of (1S,2R,4S,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]bicyclo[2.2.1]heptan-2-ol?
The InChIKey is UTHFPDNVEDJJAB-NQERCMRGSA-N. The full InChI is InChI=1S/C20H21Cl2NO3/c21-14-2-1-3-15(22)18(14)19-13(20(26-23-19)10-4-5-10)9-25-17-8-11-6-12(17)7-16(11)24/h1-3,10-12,16-17,24H,4-9H2/t11-,12-,16+,17-/m0/s1.
What are the key properties of (1S,2R,4S,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]bicyclo[2.2.1]heptan-2-ol?
(1S,2R,4S,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]bicyclo[2.2.1]heptan-2-ol has a molecular weight of 394.30 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]bicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 155284491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).