Tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperazine-1-carboxylate;thiophene-3-carbaldehyde

C₃₂H₅₂N₄O₅S₂ — CID 158645292

About Tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperazine-1-carboxylate;thiophene-3-carbaldehyde

Tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperazine-1-carboxylate;thiophene-3-carbaldehyde (PubChem CID 158645292) has the molecular formula C₃₂H₅₂N₄O₅S₂ and a molecular weight of 636.93 g/mol. Its IUPAC name is tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperazine-1-carboxylate;thiophene-3-carbaldehyde.

Molecular Properties

• Compound Name: Tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperazine-1-carboxylate;thiophene-3-carbaldehyde
• PubChem CID: 158645292
• Molecular Formula: C₃₂H₅₂N₄O₅S₂
• Molecular Weight: 636.93 g/mol
• Exact Mass: 636.34
• IUPAC Name: tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperazine-1-carboxylate;thiophene-3-carbaldehyde
• SMILES: C[C@@H]1CN(Cc2ccsc2)[C@@H](C)CN1C(=O)OC(C)(C)C.C[C@@H]1CN[C@@H](C)CN1C(=O)OC(C)(C)C.O=Cc1ccsc1
• InChI: InChI=1S/C16H26N2O2S.C11H22N2O2.C5H4OS/c1-12-9-18(15(19)20-16(3,4)5)13(2)8-17(12)10-14-6-7-21-11-14;1-8-7-13(9(2)6-12-8)10(14)15-11(3,4)5;6-3-5-1-2-7-4-5/h6-7,11-13H,8-10H2,1-5H3;8-9,12H,6-7H2,1-5H3;1-4H/t12-,13+;8-,9+;/m00./s1
• InChIKey: IAWSHKUCQYXIOG-LNIROZLNSA-N
• XLogP: 6.74
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.93
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperazine-1-carboxylate;thiophene-3-carbaldehyde?

The IUPAC name of Tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperazine-1-carboxylate;thiophene-3-carbaldehyde (CID 158645292) is tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperazine-1-carboxylate;thiophene-3-carbaldehyde.

What is the SMILES notation for Tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperazine-1-carboxylate;thiophene-3-carbaldehyde?

The canonical SMILES for Tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperazine-1-carboxylate;thiophene-3-carbaldehyde is C[C@@H]1CN(Cc2ccsc2)[C@@H](C)CN1C(=O)OC(C)(C)C.C[C@@H]1CN[C@@H](C)CN1C(=O)OC(C)(C)C.O=Cc1ccsc1.

What is the InChIKey of Tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperazine-1-carboxylate;thiophene-3-carbaldehyde?

The InChIKey is IAWSHKUCQYXIOG-LNIROZLNSA-N. The full InChI is InChI=1S/C16H26N2O2S.C11H22N2O2.C5H4OS/c1-12-9-18(15(19)20-16(3,4)5)13(2)8-17(12)10-14-6-7-21-11-14;1-8-7-13(9(2)6-12-8)10(14)15-11(3,4)5;6-3-5-1-2-7-4-5/h6-7,11-13H,8-10H2,1-5H3;8-9,12H,6-7H2,1-5H3;1-4H/t12-,13+;8-,9+;/m00./s1.

What are the key properties of Tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperazine-1-carboxylate;thiophene-3-carbaldehyde?

Tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperazine-1-carboxylate;thiophene-3-carbaldehyde has a molecular weight of 636.93 g/mol, XLogP of 6.74, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperazine-1-carboxylate;thiophene-3-carbaldehyde is sourced from PubChem (CID 158645292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158645292 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.