[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl] (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carboxylate

C₂₈H₄₄ClN₃O₅ — CID 59411496

About [(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl] (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carboxylate

[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl] (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carboxylate (PubChem CID 59411496) has the molecular formula C₂₈H₄₄ClN₃O₅ and a molecular weight of 538.13 g/mol. Its IUPAC name is [(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl] (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl] (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carboxylate
• PubChem CID: 59411496
• Molecular Formula: C₂₈H₄₄ClN₃O₅
• Molecular Weight: 538.13 g/mol
• Exact Mass: 537.30
• IUPAC Name: [(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl] (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carboxylate
• SMILES: CNC[C@@H](CC1CCCCC1)OC(=O)N1CCC[C@@H]([C@@](O)(CCCNC(=O)OC)c2cccc(Cl)c2)C1
• InChI: InChI=1S/C28H44ClN3O5/c1-30-19-25(17-21-9-4-3-5-10-21)37-27(34)32-16-7-12-23(20-32)28(35,14-8-15-31-26(33)36-2)22-11-6-13-24(29)18-22/h6,11,13,18,21,23,25,30,35H,3-5,7-10,12,14-17,19-20H2,1-2H3,(H,31,33)/t23-,25-,28-/m1/s1
• InChIKey: HMGXZTXJMNGOQJ-RGODFAACSA-N
• XLogP: 5.07
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.13
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
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 [(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl] (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carboxylate?

The IUPAC name of [(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl] (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carboxylate (CID 59411496) is [(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl] (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carboxylate.

What is the SMILES notation for [(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl] (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carboxylate?

The canonical SMILES for [(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl] (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carboxylate is CNC[C@@H](CC1CCCCC1)OC(=O)N1CCC[C@@H]([C@@](O)(CCCNC(=O)OC)c2cccc(Cl)c2)C1.

What is the InChIKey of [(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl] (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carboxylate?

The InChIKey is HMGXZTXJMNGOQJ-RGODFAACSA-N. The full InChI is InChI=1S/C28H44ClN3O5/c1-30-19-25(17-21-9-4-3-5-10-21)37-27(34)32-16-7-12-23(20-32)28(35,14-8-15-31-26(33)36-2)22-11-6-13-24(29)18-22/h6,11,13,18,21,23,25,30,35H,3-5,7-10,12,14-17,19-20H2,1-2H3,(H,31,33)/t23-,25-,28-/m1/s1.

What are the key properties of [(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl] (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carboxylate?

[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl] (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carboxylate has a molecular weight of 538.13 g/mol, XLogP of 5.07, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl] (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carboxylate is sourced from PubChem (CID 59411496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 59411496 — identifiers, structure, computed properties (public domain)

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