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

C31H32Cl2N2O5 — CID 153418827

IUPACtert-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
SMILESCc1cc(C(=O)OC(C)(C)C)ccc1N1C(=O)[C@@H]2C[C@H]1C[C@H]2OCc1c(-c2c(Cl)cccc2Cl)noc1C1CC1
InChIInChI=1S/C31H32Cl2N2O5/c1-16-12-18(30(37)39-31(2,3)4)10-11-24(16)35-19-13-20(29(35)36)25(14-19)38-15-21-27(34-40-28(21)17-8-9-17)26-22(32)6-5-7-23(26)33/h5-7,10-12,17,19-20,25H,8-9,13-15H2,1-4H3/t19-,20+,25+/m0/s1
InChIKeyIZUQWAFYEMOZJI-WZOHSFFVSA-N
MW583.51 g/mol
LogP7.50
Rot. Bonds7

About 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

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 (PubChem CID 153418827) has the molecular formula C31H32Cl2N2O5 and a molecular weight of 583.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID153418827
Molecular FormulaC31H32Cl2N2O5
Molecular Weight583.51 g/mol
Exact Mass582.17
IUPAC Nametert-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
SMILESCc1cc(C(=O)OC(C)(C)C)ccc1N1C(=O)[C@@H]2C[C@H]1C[C@H]2OCc1c(-c2c(Cl)cccc2Cl)noc1C1CC1
InChIInChI=1S/C31H32Cl2N2O5/c1-16-12-18(30(37)39-31(2,3)4)10-11-24(16)35-19-13-20(29(35)36)25(14-19)38-15-21-27(34-40-28(21)17-8-9-17)26-22(32)6-5-7-23(26)33/h5-7,10-12,17,19-20,25H,8-9,13-15H2,1-4H3/t19-,20+,25+/m0/s1
InChIKeyIZUQWAFYEMOZJI-WZOHSFFVSA-N
XLogP7.50
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.51
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
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
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
[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
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
(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
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
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]-3-fluoropyridine-2-carboxamide
CID 166695647
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C(=O)OC(C)(C)C)ccc1N1C(=O)[C@@H]2C[C@H]1C[C@H]2OCc1c(-c2c(Cl)cccc2Cl)noc1C1CC1.
What is the InChIKey of 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?
The InChIKey is IZUQWAFYEMOZJI-WZOHSFFVSA-N. The full InChI is InChI=1S/C31H32Cl2N2O5/c1-16-12-18(30(37)39-31(2,3)4)10-11-24(16)35-19-13-20(29(35)36)25(14-19)38-15-21-27(34-40-28(21)17-8-9-17)26-22(32)6-5-7-23(26)33/h5-7,10-12,17,19-20,25H,8-9,13-15H2,1-4H3/t19-,20+,25+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 583.51 g/mol, XLogP of 7.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153418827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).