tert-butyl (2R,3aR,4S,8aR)-2-[[(4-ethylthiadiazole-5-carbonyl)amino]methyl]-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate

C21H34N4O4S — CID 110153576

About tert-butyl (2R,3aR,4S,8aR)-2-[[(4-ethylthiadiazole-5-carbonyl)amino]methyl]-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate

tert-butyl (2R,3aR,4S,8aR)-2-[[(4-ethylthiadiazole-5-carbonyl)amino]methyl]-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate (PubChem CID 110153576) has the molecular formula C21H34N4O4S and a molecular weight of 438.59 g/mol. Its IUPAC name is tert-butyl (2R,3aR,4S,8aR)-2-[[(4-ethylthiadiazole-5-carbonyl)amino]methyl]-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,3aR,4S,8aR)-2-[[(4-ethylthiadiazole-5-carbonyl)amino]methyl]-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate
• PubChem CID: 110153576
• Molecular Formula: C21H34N4O4S
• Molecular Weight: 438.59 g/mol
• Exact Mass: 438.23
• IUPAC Name: tert-butyl (2R,3aR,4S,8aR)-2-[[(4-ethylthiadiazole-5-carbonyl)amino]methyl]-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate
• SMILES: CCc1nnsc1C(=O)NC[C@H]1C[C@@]2(C)[C@@H](O)CCCC[C@H]2N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C21H34N4O4S/c1-6-14-17(30-24-23-14)18(27)22-12-13-11-21(5)15(9-7-8-10-16(21)26)25(13)19(28)29-20(2,3)4/h13,15-16,26H,6-12H2,1-5H3,(H,22,27)/t13-,15-,16+,21-/m1/s1
• InChIKey: OOXYSBISTYDYLG-IDZOXIJSSA-N
• XLogP: 3.15
• TPSA: 104.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.59
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3aR,4S,8aR)-2-[[(4-ethylthiadiazole-5-carbonyl)amino]methyl]-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate?

The IUPAC name of tert-butyl (2R,3aR,4S,8aR)-2-[[(4-ethylthiadiazole-5-carbonyl)amino]methyl]-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate (CID 110153576) is tert-butyl (2R,3aR,4S,8aR)-2-[[(4-ethylthiadiazole-5-carbonyl)amino]methyl]-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,3aR,4S,8aR)-2-[[(4-ethylthiadiazole-5-carbonyl)amino]methyl]-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate?

The canonical SMILES for tert-butyl (2R,3aR,4S,8aR)-2-[[(4-ethylthiadiazole-5-carbonyl)amino]methyl]-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate is CCc1nnsc1C(=O)NC[C@H]1C[C@@]2(C)[C@@H](O)CCCC[C@H]2N1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2R,3aR,4S,8aR)-2-[[(4-ethylthiadiazole-5-carbonyl)amino]methyl]-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate?

The InChIKey is OOXYSBISTYDYLG-IDZOXIJSSA-N. The full InChI is InChI=1S/C21H34N4O4S/c1-6-14-17(30-24-23-14)18(27)22-12-13-11-21(5)15(9-7-8-10-16(21)26)25(13)19(28)29-20(2,3)4/h13,15-16,26H,6-12H2,1-5H3,(H,22,27)/t13-,15-,16+,21-/m1/s1.

What are the key properties of tert-butyl (2R,3aR,4S,8aR)-2-[[(4-ethylthiadiazole-5-carbonyl)amino]methyl]-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate?

tert-butyl (2R,3aR,4S,8aR)-2-[[(4-ethylthiadiazole-5-carbonyl)amino]methyl]-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate has a molecular weight of 438.59 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,3aR,4S,8aR)-2-[[(4-ethylthiadiazole-5-carbonyl)amino]methyl]-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate is sourced from PubChem (CID 110153576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).