(2R,3R,4R,5S)-4-chloro-4-ethynyl-N,N-dimethyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-amine

C15H26ClNO — CID 176612879

IUPAC(2R,3R,4R,5S)-4-chloro-4-ethynyl-N,N-dimethyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-amine
SMILESC#C[C@]1(Cl)[C@H](C(C)C)O[C@H](CC(C)C)[C@H]1N(C)C
InChIInChI=1S/C15H26ClNO/c1-8-15(16)13(17(6)7)12(9-10(2)3)18-14(15)11(4)5/h1,10-14H,9H2,2-7H3/t12-,13-,14+,15-/m1/s1
InChIKeyIHMCHJGYONWHNU-APIJFGDWSA-N
MW271.83 g/mol
LogP3.00
Rot. Bonds4

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

(2R,3R,4R,5S)-4-chloro-4-ethynyl-N,N-dimethyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-amine (PubChem CID 176612879) has the molecular formula C15H26ClNO and a molecular weight of 271.83 g/mol. Its IUPAC name is (2R,3R,4R,5S)-4-chloro-4-ethynyl-N,N-dimethyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-amine.

Molecular Properties

Compound Name(2R,3R,4R,5S)-4-chloro-4-ethynyl-N,N-dimethyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-amine
PubChem CID176612879
Molecular FormulaC15H26ClNO
Molecular Weight271.83 g/mol
Exact Mass271.17
IUPAC Name(2R,3R,4R,5S)-4-chloro-4-ethynyl-N,N-dimethyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-amine
SMILESC#C[C@]1(Cl)[C@H](C(C)C)O[C@H](CC(C)C)[C@H]1N(C)C
InChIInChI=1S/C15H26ClNO/c1-8-15(16)13(17(6)7)12(9-10(2)3)18-14(15)11(4)5/h1,10-14H,9H2,2-7H3/t12-,13-,14+,15-/m1/s1
InChIKeyIHMCHJGYONWHNU-APIJFGDWSA-N
XLogP3.00
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.83
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-4-chloro-4-ethynyl-N,N-dimethyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-amine?
The IUPAC name of (2R,3R,4R,5S)-4-chloro-4-ethynyl-N,N-dimethyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-amine (CID 176612879) is (2R,3R,4R,5S)-4-chloro-4-ethynyl-N,N-dimethyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-amine.
What is the SMILES notation for (2R,3R,4R,5S)-4-chloro-4-ethynyl-N,N-dimethyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-amine?
The canonical SMILES for (2R,3R,4R,5S)-4-chloro-4-ethynyl-N,N-dimethyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-amine is C#C[C@]1(Cl)[C@H](C(C)C)O[C@H](CC(C)C)[C@H]1N(C)C.
What is the InChIKey of (2R,3R,4R,5S)-4-chloro-4-ethynyl-N,N-dimethyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-amine?
The InChIKey is IHMCHJGYONWHNU-APIJFGDWSA-N. The full InChI is InChI=1S/C15H26ClNO/c1-8-15(16)13(17(6)7)12(9-10(2)3)18-14(15)11(4)5/h1,10-14H,9H2,2-7H3/t12-,13-,14+,15-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-4-chloro-4-ethynyl-N,N-dimethyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-amine?
(2R,3R,4R,5S)-4-chloro-4-ethynyl-N,N-dimethyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-amine has a molecular weight of 271.83 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-4-chloro-4-ethynyl-N,N-dimethyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-amine is sourced from PubChem (CID 176612879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).