(2R,3R,4R,5S)-4-ethynyl-4-fluoro-2-(2-methylpropyl)-5-propan-2-yloxolan-3-amine

C13H22FNO — CID 176613001

IUPAC(2R,3R,4R,5S)-4-ethynyl-4-fluoro-2-(2-methylpropyl)-5-propan-2-yloxolan-3-amine
SMILESC#C[C@@]1(F)[C@H](N)[C@@H](CC(C)C)O[C@H]1C(C)C
InChIInChI=1S/C13H22FNO/c1-6-13(14)11(15)10(7-8(2)3)16-12(13)9(4)5/h1,8-12H,7,15H2,2-5H3/t10-,11-,12+,13-/m1/s1
InChIKeyMKFNZWRSTMBIGI-FVCCEPFGSA-N
MW227.32 g/mol
LogP2.12
Rot. Bonds3

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

(2R,3R,4R,5S)-4-ethynyl-4-fluoro-2-(2-methylpropyl)-5-propan-2-yloxolan-3-amine (PubChem CID 176613001) has the molecular formula C13H22FNO and a molecular weight of 227.32 g/mol. Its IUPAC name is (2R,3R,4R,5S)-4-ethynyl-4-fluoro-2-(2-methylpropyl)-5-propan-2-yloxolan-3-amine.

Molecular Properties

Compound Name(2R,3R,4R,5S)-4-ethynyl-4-fluoro-2-(2-methylpropyl)-5-propan-2-yloxolan-3-amine
PubChem CID176613001
Molecular FormulaC13H22FNO
Molecular Weight227.32 g/mol
Exact Mass227.17
IUPAC Name(2R,3R,4R,5S)-4-ethynyl-4-fluoro-2-(2-methylpropyl)-5-propan-2-yloxolan-3-amine
SMILESC#C[C@@]1(F)[C@H](N)[C@@H](CC(C)C)O[C@H]1C(C)C
InChIInChI=1S/C13H22FNO/c1-6-13(14)11(15)10(7-8(2)3)16-12(13)9(4)5/h1,8-12H,7,15H2,2-5H3/t10-,11-,12+,13-/m1/s1
InChIKeyMKFNZWRSTMBIGI-FVCCEPFGSA-N
XLogP2.12
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.32
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-ethynyl-4-fluoro-2-(2-methylpropyl)-5-propan-2-yloxolan-3-amine?
The IUPAC name of (2R,3R,4R,5S)-4-ethynyl-4-fluoro-2-(2-methylpropyl)-5-propan-2-yloxolan-3-amine (CID 176613001) is (2R,3R,4R,5S)-4-ethynyl-4-fluoro-2-(2-methylpropyl)-5-propan-2-yloxolan-3-amine.
What is the SMILES notation for (2R,3R,4R,5S)-4-ethynyl-4-fluoro-2-(2-methylpropyl)-5-propan-2-yloxolan-3-amine?
The canonical SMILES for (2R,3R,4R,5S)-4-ethynyl-4-fluoro-2-(2-methylpropyl)-5-propan-2-yloxolan-3-amine is C#C[C@@]1(F)[C@H](N)[C@@H](CC(C)C)O[C@H]1C(C)C.
What is the InChIKey of (2R,3R,4R,5S)-4-ethynyl-4-fluoro-2-(2-methylpropyl)-5-propan-2-yloxolan-3-amine?
The InChIKey is MKFNZWRSTMBIGI-FVCCEPFGSA-N. The full InChI is InChI=1S/C13H22FNO/c1-6-13(14)11(15)10(7-8(2)3)16-12(13)9(4)5/h1,8-12H,7,15H2,2-5H3/t10-,11-,12+,13-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-4-ethynyl-4-fluoro-2-(2-methylpropyl)-5-propan-2-yloxolan-3-amine?
(2R,3R,4R,5S)-4-ethynyl-4-fluoro-2-(2-methylpropyl)-5-propan-2-yloxolan-3-amine has a molecular weight of 227.32 g/mol, XLogP of 2.12, 3 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-ethynyl-4-fluoro-2-(2-methylpropyl)-5-propan-2-yloxolan-3-amine is sourced from PubChem (CID 176613001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).