(2R,3S,4R,5S)-4-ethenyl-4-(methylamino)-2-(2-methylpropyl)-5-propan-2-yloxolan-3-ol

C14H27NO2 — CID 176612853

IUPAC(2R,3S,4R,5S)-4-ethenyl-4-(methylamino)-2-(2-methylpropyl)-5-propan-2-yloxolan-3-ol
SMILESC=C[C@@]1(NC)[C@H](O)[C@@H](CC(C)C)O[C@H]1C(C)C
InChIInChI=1S/C14H27NO2/c1-7-14(15-6)12(16)11(8-9(2)3)17-13(14)10(4)5/h7,9-13,15-16H,1,8H2,2-6H3/t11-,12-,13+,14-/m1/s1
InChIKeyAPDDYJAGWDILMK-YIYPIFLZSA-N
MW241.37 g/mol
LogP1.96
Rot. Bonds5

About (2R,3S,4R,5S)-4-ethenyl-4-(methylamino)-2-(2-methylpropyl)-5-propan-2-yloxolan-3-ol

(2R,3S,4R,5S)-4-ethenyl-4-(methylamino)-2-(2-methylpropyl)-5-propan-2-yloxolan-3-ol (PubChem CID 176612853) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is (2R,3S,4R,5S)-4-ethenyl-4-(methylamino)-2-(2-methylpropyl)-5-propan-2-yloxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,4R,5S)-4-ethenyl-4-(methylamino)-2-(2-methylpropyl)-5-propan-2-yloxolan-3-ol
PubChem CID176612853
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Name(2R,3S,4R,5S)-4-ethenyl-4-(methylamino)-2-(2-methylpropyl)-5-propan-2-yloxolan-3-ol
SMILESC=C[C@@]1(NC)[C@H](O)[C@@H](CC(C)C)O[C@H]1C(C)C
InChIInChI=1S/C14H27NO2/c1-7-14(15-6)12(16)11(8-9(2)3)17-13(14)10(4)5/h7,9-13,15-16H,1,8H2,2-6H3/t11-,12-,13+,14-/m1/s1
InChIKeyAPDDYJAGWDILMK-YIYPIFLZSA-N
XLogP1.96
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-4-ethenyl-4-(methylamino)-2-(2-methylpropyl)-5-propan-2-yloxolan-3-ol?
The IUPAC name of (2R,3S,4R,5S)-4-ethenyl-4-(methylamino)-2-(2-methylpropyl)-5-propan-2-yloxolan-3-ol (CID 176612853) is (2R,3S,4R,5S)-4-ethenyl-4-(methylamino)-2-(2-methylpropyl)-5-propan-2-yloxolan-3-ol.
What is the SMILES notation for (2R,3S,4R,5S)-4-ethenyl-4-(methylamino)-2-(2-methylpropyl)-5-propan-2-yloxolan-3-ol?
The canonical SMILES for (2R,3S,4R,5S)-4-ethenyl-4-(methylamino)-2-(2-methylpropyl)-5-propan-2-yloxolan-3-ol is C=C[C@@]1(NC)[C@H](O)[C@@H](CC(C)C)O[C@H]1C(C)C.
What is the InChIKey of (2R,3S,4R,5S)-4-ethenyl-4-(methylamino)-2-(2-methylpropyl)-5-propan-2-yloxolan-3-ol?
The InChIKey is APDDYJAGWDILMK-YIYPIFLZSA-N. The full InChI is InChI=1S/C14H27NO2/c1-7-14(15-6)12(16)11(8-9(2)3)17-13(14)10(4)5/h7,9-13,15-16H,1,8H2,2-6H3/t11-,12-,13+,14-/m1/s1.
What are the key properties of (2R,3S,4R,5S)-4-ethenyl-4-(methylamino)-2-(2-methylpropyl)-5-propan-2-yloxolan-3-ol?
(2R,3S,4R,5S)-4-ethenyl-4-(methylamino)-2-(2-methylpropyl)-5-propan-2-yloxolan-3-ol has a molecular weight of 241.37 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S)-4-ethenyl-4-(methylamino)-2-(2-methylpropyl)-5-propan-2-yloxolan-3-ol is sourced from PubChem (CID 176612853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).