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

C13H24ClNO — CID 176612834

IUPAC(2R,3R,4R,5S)-4-chloro-4-ethenyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-amine
SMILESC=C[C@@]1(Cl)[C@H](N)[C@@H](CC(C)C)O[C@H]1C(C)C
InChIInChI=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
InChIKeyRWPNGULGYMSCTG-FVCCEPFGSA-N
MW245.79 g/mol
LogP2.95
Rot. Bonds4

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 CID176612834
Molecular FormulaC13H24ClNO
Molecular Weight245.79 g/mol
Exact Mass245.15
IUPAC Name(2R,3R,4R,5S)-4-chloro-4-ethenyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-amine
SMILESC=C[C@@]1(Cl)[C@H](N)[C@@H](CC(C)C)O[C@H]1C(C)C
InChIInChI=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
InChIKeyRWPNGULGYMSCTG-FVCCEPFGSA-N
XLogP2.95
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.79
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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).