2-O-tert-butyl 3-O-ethyl (1R,3S,5R)-5-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate

C21H32N2O4S — CID 142420415

IUPAC2-O-tert-butyl 3-O-ethyl (1R,3S,5R)-5-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1C[C@@]2(Cc3nc(C(C)(C)C)cs3)C[C@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C21H32N2O4S/c1-8-26-17(24)13-9-21(11-16-22-14(12-28-16)19(2,3)4)10-15(21)23(13)18(25)27-20(5,6)7/h12-13,15H,8-11H2,1-7H3/t13-,15+,21-/m0/s1
InChIKeyWAGBZTUWRURZCR-KUUHDYPXSA-N
MW408.56 g/mol
LogP4.31
Rot. Bonds4

About 2-O-tert-butyl 3-O-ethyl (1R,3S,5R)-5-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate

2-O-tert-butyl 3-O-ethyl (1R,3S,5R)-5-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate (PubChem CID 142420415) has the molecular formula C21H32N2O4S and a molecular weight of 408.56 g/mol. Its IUPAC name is 2-O-tert-butyl 3-O-ethyl (1R,3S,5R)-5-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 3-O-ethyl (1R,3S,5R)-5-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
PubChem CID142420415
Molecular FormulaC21H32N2O4S
Molecular Weight408.56 g/mol
Exact Mass408.21
IUPAC Name2-O-tert-butyl 3-O-ethyl (1R,3S,5R)-5-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1C[C@@]2(Cc3nc(C(C)(C)C)cs3)C[C@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C21H32N2O4S/c1-8-26-17(24)13-9-21(11-16-22-14(12-28-16)19(2,3)4)10-15(21)23(13)18(25)27-20(5,6)7/h12-13,15H,8-11H2,1-7H3/t13-,15+,21-/m0/s1
InChIKeyWAGBZTUWRURZCR-KUUHDYPXSA-N
XLogP4.31
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.56
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-O-tert-butyl 3-O-ethyl (1R,3S,5R)-5-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 3-O-ethyl (1R,3S,5R)-5-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 3-O-ethyl (1R,3S,5R)-5-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate (CID 142420415) is 2-O-tert-butyl 3-O-ethyl (1R,3S,5R)-5-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 3-O-ethyl (1R,3S,5R)-5-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 3-O-ethyl (1R,3S,5R)-5-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate is CCOC(=O)[C@@H]1C[C@@]2(Cc3nc(C(C)(C)C)cs3)C[C@H]2N1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-tert-butyl 3-O-ethyl (1R,3S,5R)-5-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate?
The InChIKey is WAGBZTUWRURZCR-KUUHDYPXSA-N. The full InChI is InChI=1S/C21H32N2O4S/c1-8-26-17(24)13-9-21(11-16-22-14(12-28-16)19(2,3)4)10-15(21)23(13)18(25)27-20(5,6)7/h12-13,15H,8-11H2,1-7H3/t13-,15+,21-/m0/s1.
What are the key properties of 2-O-tert-butyl 3-O-ethyl (1R,3S,5R)-5-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate?
2-O-tert-butyl 3-O-ethyl (1R,3S,5R)-5-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate has a molecular weight of 408.56 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 3-O-ethyl (1R,3S,5R)-5-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate is sourced from PubChem (CID 142420415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).