tert-butyl 4-[[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-4-oxo-1,3-thiazolidin-5-yl]methyl]piperidine-1-carboxylate

C22H35N3O3S — CID 135989337

About tert-butyl 4-[[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-4-oxo-1,3-thiazolidin-5-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-4-oxo-1,3-thiazolidin-5-yl]methyl]piperidine-1-carboxylate (PubChem CID 135989337) has the molecular formula C22H35N3O3S and a molecular weight of 421.61 g/mol. Its IUPAC name is tert-butyl 4-[[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-4-oxo-1,3-thiazolidin-5-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-4-oxo-1,3-thiazolidin-5-yl]methyl]piperidine-1-carboxylate
• PubChem CID: 135989337
• Molecular Formula: C22H35N3O3S
• Molecular Weight: 421.61 g/mol
• Exact Mass: 421.24
• IUPAC Name: tert-butyl 4-[[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-4-oxo-1,3-thiazolidin-5-yl]methyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(CC2(C)S/C(=N/[C@H]3CC4CCC3C4)NC2=O)CC1
• InChI: InChI=1S/C22H35N3O3S/c1-21(2,3)28-20(27)25-9-7-14(8-10-25)13-22(4)18(26)24-19(29-22)23-17-12-15-5-6-16(17)11-15/h14-17H,5-13H2,1-4H3,(H,23,24,26)/t15?,16?,17-,22?/m0/s1
• InChIKey: ITPUZRXWFMPUBJ-FRHDNRDCSA-N
• XLogP: 4.19
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.61
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-4-oxo-1,3-thiazolidin-5-yl]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-4-oxo-1,3-thiazolidin-5-yl]methyl]piperidine-1-carboxylate (CID 135989337) is tert-butyl 4-[[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-4-oxo-1,3-thiazolidin-5-yl]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-4-oxo-1,3-thiazolidin-5-yl]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-4-oxo-1,3-thiazolidin-5-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC2(C)S/C(=N/[C@H]3CC4CCC3C4)NC2=O)CC1.

What is the InChIKey of tert-butyl 4-[[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-4-oxo-1,3-thiazolidin-5-yl]methyl]piperidine-1-carboxylate?

The InChIKey is ITPUZRXWFMPUBJ-FRHDNRDCSA-N. The full InChI is InChI=1S/C22H35N3O3S/c1-21(2,3)28-20(27)25-9-7-14(8-10-25)13-22(4)18(26)24-19(29-22)23-17-12-15-5-6-16(17)11-15/h14-17H,5-13H2,1-4H3,(H,23,24,26)/t15?,16?,17-,22?/m0/s1.

What are the key properties of tert-butyl 4-[[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-4-oxo-1,3-thiazolidin-5-yl]methyl]piperidine-1-carboxylate?

tert-butyl 4-[[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-4-oxo-1,3-thiazolidin-5-yl]methyl]piperidine-1-carboxylate has a molecular weight of 421.61 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-4-oxo-1,3-thiazolidin-5-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 135989337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).