tert-butyl (2S)-1-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]-2-piperidin-1-ylpyrrolidine-2-carboxylate

C21H33N3O4S — CID 69335196

About tert-butyl (2S)-1-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]-2-piperidin-1-ylpyrrolidine-2-carboxylate

tert-butyl (2S)-1-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]-2-piperidin-1-ylpyrrolidine-2-carboxylate (PubChem CID 69335196) has the molecular formula C21H33N3O4S and a molecular weight of 423.58 g/mol. Its IUPAC name is tert-butyl (2S)-1-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]-2-piperidin-1-ylpyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-1-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]-2-piperidin-1-ylpyrrolidine-2-carboxylate
• PubChem CID: 69335196
• Molecular Formula: C21H33N3O4S
• Molecular Weight: 423.58 g/mol
• Exact Mass: 423.22
• IUPAC Name: tert-butyl (2S)-1-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]-2-piperidin-1-ylpyrrolidine-2-carboxylate
• SMILES: COC(=O)CCc1cnc(N2CCC[C@]2(C(=O)OC(C)(C)C)N2CCCCC2)s1
• InChI: InChI=1S/C21H33N3O4S/c1-20(2,3)28-18(26)21(23-12-6-5-7-13-23)11-8-14-24(21)19-22-15-16(29-19)9-10-17(25)27-4/h15H,5-14H2,1-4H3/t21-/m0/s1
• InChIKey: CTCBJUJVLWLVSN-NRFANRHFSA-N
• XLogP: 3.37
• TPSA: 71.97 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.58
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]-2-piperidin-1-ylpyrrolidine-2-carboxylate?

The IUPAC name of tert-butyl (2S)-1-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]-2-piperidin-1-ylpyrrolidine-2-carboxylate (CID 69335196) is tert-butyl (2S)-1-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]-2-piperidin-1-ylpyrrolidine-2-carboxylate.

What is the SMILES notation for tert-butyl (2S)-1-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]-2-piperidin-1-ylpyrrolidine-2-carboxylate?

The canonical SMILES for tert-butyl (2S)-1-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]-2-piperidin-1-ylpyrrolidine-2-carboxylate is COC(=O)CCc1cnc(N2CCC[C@]2(C(=O)OC(C)(C)C)N2CCCCC2)s1.

What is the InChIKey of tert-butyl (2S)-1-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]-2-piperidin-1-ylpyrrolidine-2-carboxylate?

The InChIKey is CTCBJUJVLWLVSN-NRFANRHFSA-N. The full InChI is InChI=1S/C21H33N3O4S/c1-20(2,3)28-18(26)21(23-12-6-5-7-13-23)11-8-14-24(21)19-22-15-16(29-19)9-10-17(25)27-4/h15H,5-14H2,1-4H3/t21-/m0/s1.

What are the key properties of tert-butyl (2S)-1-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]-2-piperidin-1-ylpyrrolidine-2-carboxylate?

tert-butyl (2S)-1-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]-2-piperidin-1-ylpyrrolidine-2-carboxylate has a molecular weight of 423.58 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-1-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]-2-piperidin-1-ylpyrrolidine-2-carboxylate is sourced from PubChem (CID 69335196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).