Tert-butyl (2R)-2-[(2S)-1-cyclohexylidene-3-oxopropan-2-yl]piperidine-1-carboxylate

C₁₉H₃₁NO₃ — CID 102193332

About Tert-butyl (2R)-2-[(2S)-1-cyclohexylidene-3-oxopropan-2-yl]piperidine-1-carboxylate

Tert-butyl (2R)-2-[(2S)-1-cyclohexylidene-3-oxopropan-2-yl]piperidine-1-carboxylate (PubChem CID 102193332) has the molecular formula C₁₉H₃₁NO₃ and a molecular weight of 321.46 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(2S)-1-cyclohexylidene-3-oxopropan-2-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl (2R)-2-[(2S)-1-cyclohexylidene-3-oxopropan-2-yl]piperidine-1-carboxylate
• PubChem CID: 102193332
• Molecular Formula: C₁₉H₃₁NO₃
• Molecular Weight: 321.46 g/mol
• Exact Mass: 321.23
• IUPAC Name: tert-butyl (2R)-2-[(2S)-1-cyclohexylidene-3-oxopropan-2-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC[C@@H]1[C@@H](C=O)C=C1CCCCC1
• InChI: InChI=1S/C19H31NO3/c1-19(2,3)23-18(22)20-12-8-7-11-17(20)16(14-21)13-15-9-5-4-6-10-15/h13-14,16-17H,4-12H2,1-3H3/t16-,17-/m1/s1
• InChIKey: RSKCTKHEIOJNIQ-IAGOWNOFSA-N
• XLogP: 4.48
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	321.46
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl (2R)-2-[(2S)-1-cyclohexylidene-3-oxopropan-2-yl]piperidine-1-carboxylate?

The IUPAC name of Tert-butyl (2R)-2-[(2S)-1-cyclohexylidene-3-oxopropan-2-yl]piperidine-1-carboxylate (CID 102193332) is tert-butyl (2R)-2-[(2S)-1-cyclohexylidene-3-oxopropan-2-yl]piperidine-1-carboxylate.

What is the SMILES notation for Tert-butyl (2R)-2-[(2S)-1-cyclohexylidene-3-oxopropan-2-yl]piperidine-1-carboxylate?

The canonical SMILES for Tert-butyl (2R)-2-[(2S)-1-cyclohexylidene-3-oxopropan-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@@H]1[C@@H](C=O)C=C1CCCCC1.

What is the InChIKey of Tert-butyl (2R)-2-[(2S)-1-cyclohexylidene-3-oxopropan-2-yl]piperidine-1-carboxylate?

The InChIKey is RSKCTKHEIOJNIQ-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H31NO3/c1-19(2,3)23-18(22)20-12-8-7-11-17(20)16(14-21)13-15-9-5-4-6-10-15/h13-14,16-17H,4-12H2,1-3H3/t16-,17-/m1/s1.

What are the key properties of Tert-butyl (2R)-2-[(2S)-1-cyclohexylidene-3-oxopropan-2-yl]piperidine-1-carboxylate?

Tert-butyl (2R)-2-[(2S)-1-cyclohexylidene-3-oxopropan-2-yl]piperidine-1-carboxylate has a molecular weight of 321.46 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl (2R)-2-[(2S)-1-cyclohexylidene-3-oxopropan-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 102193332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 102193332 — identifiers, structure, computed properties (public domain)

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