benzyl 4-[2-[[1-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methoxy]ethyl]piperidine-1-carboxylate

C27H42N2O6 — CID 167440013

About benzyl 4-[2-[[1-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methoxy]ethyl]piperidine-1-carboxylate

benzyl 4-[2-[[1-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methoxy]ethyl]piperidine-1-carboxylate (PubChem CID 167440013) has the molecular formula C27H42N2O6 and a molecular weight of 490.64 g/mol. Its IUPAC name is benzyl 4-[2-[[1-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methoxy]ethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[2-[[1-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methoxy]ethyl]piperidine-1-carboxylate
• PubChem CID: 167440013
• Molecular Formula: C27H42N2O6
• Molecular Weight: 490.64 g/mol
• Exact Mass: 490.30
• IUPAC Name: benzyl 4-[2-[[1-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methoxy]ethyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)NC1CCC(O)(COCCC2CCN(C(=O)OCc3ccccc3)CC2)CC1
• InChI: InChI=1S/C27H42N2O6/c1-26(2,3)35-24(30)28-23-9-14-27(32,15-10-23)20-33-18-13-21-11-16-29(17-12-21)25(31)34-19-22-7-5-4-6-8-22/h4-8,21,23,32H,9-20H2,1-3H3,(H,28,30)
• InChIKey: FAMPHUYAHLALRQ-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.64
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-[[1-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methoxy]ethyl]piperidine-1-carboxylate?

The IUPAC name of benzyl 4-[2-[[1-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methoxy]ethyl]piperidine-1-carboxylate (CID 167440013) is benzyl 4-[2-[[1-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methoxy]ethyl]piperidine-1-carboxylate.

What is the SMILES notation for benzyl 4-[2-[[1-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methoxy]ethyl]piperidine-1-carboxylate?

The canonical SMILES for benzyl 4-[2-[[1-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methoxy]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)NC1CCC(O)(COCCC2CCN(C(=O)OCc3ccccc3)CC2)CC1.

What is the InChIKey of benzyl 4-[2-[[1-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methoxy]ethyl]piperidine-1-carboxylate?

The InChIKey is FAMPHUYAHLALRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N2O6/c1-26(2,3)35-24(30)28-23-9-14-27(32,15-10-23)20-33-18-13-21-11-16-29(17-12-21)25(31)34-19-22-7-5-4-6-8-22/h4-8,21,23,32H,9-20H2,1-3H3,(H,28,30).

What are the key properties of benzyl 4-[2-[[1-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methoxy]ethyl]piperidine-1-carboxylate?

benzyl 4-[2-[[1-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methoxy]ethyl]piperidine-1-carboxylate has a molecular weight of 490.64 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[2-[[1-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methoxy]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 167440013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).