(2R,3R,4R,5S)-4-chloro-4-ethenyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-amine

C₁₃H₂₄ClNO — CID 176612834

About (2R,3R,4R,5S)-4-chloro-4-ethenyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-amine

(2R,3R,4R,5S)-4-chloro-4-ethenyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-amine (PubChem CID 176612834) has the molecular formula C₁₃H₂₄ClNO and a molecular weight of 245.79 g/mol. Its IUPAC name is (2R,3R,4R,5S)-4-chloro-4-ethenyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-amine.

Molecular Properties

• Compound Name: (2R,3R,4R,5S)-4-chloro-4-ethenyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-amine
• PubChem CID: 176612834
• Molecular Formula: C₁₃H₂₄ClNO
• Molecular Weight: 245.79 g/mol
• Exact Mass: 245.15
• IUPAC Name: (2R,3R,4R,5S)-4-chloro-4-ethenyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-amine
• SMILES: C=C[C@@]1(Cl)[C@H](N)[C@@H](CC(C)C)O[C@H]1C(C)C
• InChI: InChI=1S/C13H24ClNO/c1-6-13(14)11(15)10(7-8(2)3)16-12(13)9(4)5/h6,8-12H,1,7,15H2,2-5H3/t10-,11-,12+,13-/m1/s1
• InChIKey: RWPNGULGYMSCTG-FVCCEPFGSA-N
• XLogP: 2.95
• TPSA: 35.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	245.79
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-4-chloro-4-ethenyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-amine?

The IUPAC name of (2R,3R,4R,5S)-4-chloro-4-ethenyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-amine (CID 176612834) is (2R,3R,4R,5S)-4-chloro-4-ethenyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-amine.

What is the SMILES notation for (2R,3R,4R,5S)-4-chloro-4-ethenyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-amine?

The canonical SMILES for (2R,3R,4R,5S)-4-chloro-4-ethenyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-amine is C=C[C@@]1(Cl)[C@H](N)[C@@H](CC(C)C)O[C@H]1C(C)C.

What is the InChIKey of (2R,3R,4R,5S)-4-chloro-4-ethenyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-amine?

The InChIKey is RWPNGULGYMSCTG-FVCCEPFGSA-N. The full InChI is InChI=1S/C13H24ClNO/c1-6-13(14)11(15)10(7-8(2)3)16-12(13)9(4)5/h6,8-12H,1,7,15H2,2-5H3/t10-,11-,12+,13-/m1/s1.

What are the key properties of (2R,3R,4R,5S)-4-chloro-4-ethenyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-amine?

(2R,3R,4R,5S)-4-chloro-4-ethenyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-amine has a molecular weight of 245.79 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5S)-4-chloro-4-ethenyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-amine is sourced from PubChem (CID 176612834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 176612834 — identifiers, structure, computed properties (public domain)

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