tert-butyl 4-[(1S,4R,5R)-5-[[3-[2,6-bis(methylsulfonyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]benzoate

C32H36N2O9S2 — CID 134285098

IUPACtert-butyl 4-[(1S,4R,5R)-5-[[3-[2,6-bis(methylsulfonyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(N2C(=O)[C@@H]3C[C@H]2C[C@H]3OCc2c(-c3c(S(C)(=O)=O)cccc3S(C)(=O)=O)noc2C2CC2)cc1
InChIInChI=1S/C32H36N2O9S2/c1-32(2,3)42-31(36)19-11-13-20(14-12-19)34-21-15-22(30(34)35)24(16-21)41-17-23-28(33-43-29(23)18-9-10-18)27-25(44(4,37)38)7-6-8-26(27)45(5,39)40/h6-8,11-14,18,21-22,24H,9-10,15-17H2,1-5H3/t21-,22+,24+/m0/s1
InChIKeyFYFBEZJSPKUWPL-WMTXJRDZSA-N
MW656.78 g/mol
LogP4.69
Rot. Bonds9

About tert-butyl 4-[(1S,4R,5R)-5-[[3-[2,6-bis(methylsulfonyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]benzoate

tert-butyl 4-[(1S,4R,5R)-5-[[3-[2,6-bis(methylsulfonyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]benzoate (PubChem CID 134285098) has the molecular formula C32H36N2O9S2 and a molecular weight of 656.78 g/mol. Its IUPAC name is tert-butyl 4-[(1S,4R,5R)-5-[[3-[2,6-bis(methylsulfonyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[(1S,4R,5R)-5-[[3-[2,6-bis(methylsulfonyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]benzoate
PubChem CID134285098
Molecular FormulaC32H36N2O9S2
Molecular Weight656.78 g/mol
Exact Mass656.19
IUPAC Nametert-butyl 4-[(1S,4R,5R)-5-[[3-[2,6-bis(methylsulfonyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(N2C(=O)[C@@H]3C[C@H]2C[C@H]3OCc2c(-c3c(S(C)(=O)=O)cccc3S(C)(=O)=O)noc2C2CC2)cc1
InChIInChI=1S/C32H36N2O9S2/c1-32(2,3)42-31(36)19-11-13-20(14-12-19)34-21-15-22(30(34)35)24(16-21)41-17-23-28(33-43-29(23)18-9-10-18)27-25(44(4,37)38)7-6-8-26(27)45(5,39)40/h6-8,11-14,18,21-22,24H,9-10,15-17H2,1-5H3/t21-,22+,24+/m0/s1
InChIKeyFYFBEZJSPKUWPL-WMTXJRDZSA-N
XLogP4.69
TPSA150.15 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.78
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[(1S,4R,5R)-5-[[3-[2,6-bis(methylsulfonyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2-fluoro-6-propan-2-ylphenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]benzoate
CID 139345636
tert-butyl 4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-3-methylbenzoate
CID 153418827
[4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]benzoyl]sulfamic acid
CID 155766878
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
methyl 3-[4-[(1S,4R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]propanoate
CID 139364944
2-[4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-N-formylanilino]ethanesulfonic acid
CID 139345229
tert-butyl 6-bromopyridine-3-carboxylate;tert-butyl 6-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylate;(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-3-one;6-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylic acid
CID 160810580
3-[5-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]propanoic acid
CID 139345194
4-bromo-2-ethylbenzoic acid;4-bromo-2-fluorobenzoic acid;tert-butyl 4-bromo-2-ethylbenzoate;tert-butyl 4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-ethylbenzoate;(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-3-one;4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-ethylbenzoic acid
CID 162132428
(2-sulfamoylcyclopentyl) 4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoate
CID 139345336
methyl 6-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyridazine-3-carboxylate
CID 139365002
(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-(5-fluoro-3-pyridinyl)-2-azabicyclo[2.2.1]heptan-3-one
CID 171058770

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1S,4R,5R)-5-[[3-[2,6-bis(methylsulfonyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]benzoate?
The IUPAC name of tert-butyl 4-[(1S,4R,5R)-5-[[3-[2,6-bis(methylsulfonyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]benzoate (CID 134285098) is tert-butyl 4-[(1S,4R,5R)-5-[[3-[2,6-bis(methylsulfonyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]benzoate.
What is the SMILES notation for tert-butyl 4-[(1S,4R,5R)-5-[[3-[2,6-bis(methylsulfonyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]benzoate?
The canonical SMILES for tert-butyl 4-[(1S,4R,5R)-5-[[3-[2,6-bis(methylsulfonyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]benzoate is CC(C)(C)OC(=O)c1ccc(N2C(=O)[C@@H]3C[C@H]2C[C@H]3OCc2c(-c3c(S(C)(=O)=O)cccc3S(C)(=O)=O)noc2C2CC2)cc1.
What is the InChIKey of tert-butyl 4-[(1S,4R,5R)-5-[[3-[2,6-bis(methylsulfonyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]benzoate?
The InChIKey is FYFBEZJSPKUWPL-WMTXJRDZSA-N. The full InChI is InChI=1S/C32H36N2O9S2/c1-32(2,3)42-31(36)19-11-13-20(14-12-19)34-21-15-22(30(34)35)24(16-21)41-17-23-28(33-43-29(23)18-9-10-18)27-25(44(4,37)38)7-6-8-26(27)45(5,39)40/h6-8,11-14,18,21-22,24H,9-10,15-17H2,1-5H3/t21-,22+,24+/m0/s1.
What are the key properties of tert-butyl 4-[(1S,4R,5R)-5-[[3-[2,6-bis(methylsulfonyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]benzoate?
tert-butyl 4-[(1S,4R,5R)-5-[[3-[2,6-bis(methylsulfonyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]benzoate has a molecular weight of 656.78 g/mol, XLogP of 4.69, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1S,4R,5R)-5-[[3-[2,6-bis(methylsulfonyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]benzoate is sourced from PubChem (CID 134285098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).