benzyl (2S,3R,6R)-6-[(4R)-5-(2,2-dimethylpropanoyloxy)-4-hydroxypent-1-ynyl]-3-hydroxy-2-methylpiperidine-1-carboxylate

C24H33NO6 — CID 10741338

About benzyl (2S,3R,6R)-6-[(4R)-5-(2,2-dimethylpropanoyloxy)-4-hydroxypent-1-ynyl]-3-hydroxy-2-methylpiperidine-1-carboxylate

benzyl (2S,3R,6R)-6-[(4R)-5-(2,2-dimethylpropanoyloxy)-4-hydroxypent-1-ynyl]-3-hydroxy-2-methylpiperidine-1-carboxylate (PubChem CID 10741338) has the molecular formula C24H33NO6 and a molecular weight of 431.53 g/mol. Its IUPAC name is benzyl (2S,3R,6R)-6-[(4R)-5-(2,2-dimethylpropanoyloxy)-4-hydroxypent-1-ynyl]-3-hydroxy-2-methylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S,3R,6R)-6-[(4R)-5-(2,2-dimethylpropanoyloxy)-4-hydroxypent-1-ynyl]-3-hydroxy-2-methylpiperidine-1-carboxylate
• PubChem CID: 10741338
• Molecular Formula: C24H33NO6
• Molecular Weight: 431.53 g/mol
• Exact Mass: 431.23
• IUPAC Name: benzyl (2S,3R,6R)-6-[(4R)-5-(2,2-dimethylpropanoyloxy)-4-hydroxypent-1-ynyl]-3-hydroxy-2-methylpiperidine-1-carboxylate
• SMILES: C[C@H]1[C@H](O)CC[C@H](C#CC[C@@H](O)COC(=O)C(C)(C)C)N1C(=O)OCc1ccccc1
• InChI: InChI=1S/C24H33NO6/c1-17-21(27)14-13-19(11-8-12-20(26)16-30-22(28)24(2,3)4)25(17)23(29)31-15-18-9-6-5-7-10-18/h5-7,9-10,17,19-21,26-27H,12-16H2,1-4H3/t17-,19-,20+,21+/m0/s1
• InChIKey: GDNIRMYHFFQDHZ-MJUUVYJYSA-N
• XLogP: 2.88
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.53
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R,6R)-6-[(4R)-5-(2,2-dimethylpropanoyloxy)-4-hydroxypent-1-ynyl]-3-hydroxy-2-methylpiperidine-1-carboxylate?

The IUPAC name of benzyl (2S,3R,6R)-6-[(4R)-5-(2,2-dimethylpropanoyloxy)-4-hydroxypent-1-ynyl]-3-hydroxy-2-methylpiperidine-1-carboxylate (CID 10741338) is benzyl (2S,3R,6R)-6-[(4R)-5-(2,2-dimethylpropanoyloxy)-4-hydroxypent-1-ynyl]-3-hydroxy-2-methylpiperidine-1-carboxylate.

What is the SMILES notation for benzyl (2S,3R,6R)-6-[(4R)-5-(2,2-dimethylpropanoyloxy)-4-hydroxypent-1-ynyl]-3-hydroxy-2-methylpiperidine-1-carboxylate?

The canonical SMILES for benzyl (2S,3R,6R)-6-[(4R)-5-(2,2-dimethylpropanoyloxy)-4-hydroxypent-1-ynyl]-3-hydroxy-2-methylpiperidine-1-carboxylate is C[C@H]1[C@H](O)CC[C@H](C#CC[C@@H](O)COC(=O)C(C)(C)C)N1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S,3R,6R)-6-[(4R)-5-(2,2-dimethylpropanoyloxy)-4-hydroxypent-1-ynyl]-3-hydroxy-2-methylpiperidine-1-carboxylate?

The InChIKey is GDNIRMYHFFQDHZ-MJUUVYJYSA-N. The full InChI is InChI=1S/C24H33NO6/c1-17-21(27)14-13-19(11-8-12-20(26)16-30-22(28)24(2,3)4)25(17)23(29)31-15-18-9-6-5-7-10-18/h5-7,9-10,17,19-21,26-27H,12-16H2,1-4H3/t17-,19-,20+,21+/m0/s1.

What are the key properties of benzyl (2S,3R,6R)-6-[(4R)-5-(2,2-dimethylpropanoyloxy)-4-hydroxypent-1-ynyl]-3-hydroxy-2-methylpiperidine-1-carboxylate?

benzyl (2S,3R,6R)-6-[(4R)-5-(2,2-dimethylpropanoyloxy)-4-hydroxypent-1-ynyl]-3-hydroxy-2-methylpiperidine-1-carboxylate has a molecular weight of 431.53 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S,3R,6R)-6-[(4R)-5-(2,2-dimethylpropanoyloxy)-4-hydroxypent-1-ynyl]-3-hydroxy-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 10741338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).