(3S,4R,5S)-4-[(1S)-1-amino-2-fluoro-1-(2-fluorophenyl)ethyl]-5-prop-2-enyloxolan-3-ol

C15H19F2NO2 — CID 160585266

IUPAC(3S,4R,5S)-4-[(1S)-1-amino-2-fluoro-1-(2-fluorophenyl)ethyl]-5-prop-2-enyloxolan-3-ol
SMILESC=CC[C@@H]1OC[C@@H](O)[C@H]1[C@@](N)(CF)c1ccccc1F
InChIInChI=1S/C15H19F2NO2/c1-2-5-13-14(12(19)8-20-13)15(18,9-16)10-6-3-4-7-11(10)17/h2-4,6-7,12-14,19H,1,5,8-9,18H2/t12-,13+,14-,15-/m1/s1
InChIKeyUAITZHIXEJKOCY-LXTVHRRPSA-N
MW283.32 g/mol
LogP1.90
Rot. Bonds5

About (3S,4R,5S)-4-[(1S)-1-amino-2-fluoro-1-(2-fluorophenyl)ethyl]-5-prop-2-enyloxolan-3-ol

(3S,4R,5S)-4-[(1S)-1-amino-2-fluoro-1-(2-fluorophenyl)ethyl]-5-prop-2-enyloxolan-3-ol (PubChem CID 160585266) has the molecular formula C15H19F2NO2 and a molecular weight of 283.32 g/mol. Its IUPAC name is (3S,4R,5S)-4-[(1S)-1-amino-2-fluoro-1-(2-fluorophenyl)ethyl]-5-prop-2-enyloxolan-3-ol.

Molecular Properties

Compound Name(3S,4R,5S)-4-[(1S)-1-amino-2-fluoro-1-(2-fluorophenyl)ethyl]-5-prop-2-enyloxolan-3-ol
PubChem CID160585266
Molecular FormulaC15H19F2NO2
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Name(3S,4R,5S)-4-[(1S)-1-amino-2-fluoro-1-(2-fluorophenyl)ethyl]-5-prop-2-enyloxolan-3-ol
SMILESC=CC[C@@H]1OC[C@@H](O)[C@H]1[C@@](N)(CF)c1ccccc1F
InChIInChI=1S/C15H19F2NO2/c1-2-5-13-14(12(19)8-20-13)15(18,9-16)10-6-3-4-7-11(10)17/h2-4,6-7,12-14,19H,1,5,8-9,18H2/t12-,13+,14-,15-/m1/s1
InChIKeyUAITZHIXEJKOCY-LXTVHRRPSA-N
XLogP1.90
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 51.90
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 (3S,4R,5S)-4-[(1S)-1-amino-2-fluoro-1-(2-fluorophenyl)ethyl]-5-prop-2-enyloxolan-3-ol?
The IUPAC name of (3S,4R,5S)-4-[(1S)-1-amino-2-fluoro-1-(2-fluorophenyl)ethyl]-5-prop-2-enyloxolan-3-ol (CID 160585266) is (3S,4R,5S)-4-[(1S)-1-amino-2-fluoro-1-(2-fluorophenyl)ethyl]-5-prop-2-enyloxolan-3-ol.
What is the SMILES notation for (3S,4R,5S)-4-[(1S)-1-amino-2-fluoro-1-(2-fluorophenyl)ethyl]-5-prop-2-enyloxolan-3-ol?
The canonical SMILES for (3S,4R,5S)-4-[(1S)-1-amino-2-fluoro-1-(2-fluorophenyl)ethyl]-5-prop-2-enyloxolan-3-ol is C=CC[C@@H]1OC[C@@H](O)[C@H]1[C@@](N)(CF)c1ccccc1F.
What is the InChIKey of (3S,4R,5S)-4-[(1S)-1-amino-2-fluoro-1-(2-fluorophenyl)ethyl]-5-prop-2-enyloxolan-3-ol?
The InChIKey is UAITZHIXEJKOCY-LXTVHRRPSA-N. The full InChI is InChI=1S/C15H19F2NO2/c1-2-5-13-14(12(19)8-20-13)15(18,9-16)10-6-3-4-7-11(10)17/h2-4,6-7,12-14,19H,1,5,8-9,18H2/t12-,13+,14-,15-/m1/s1.
What are the key properties of (3S,4R,5S)-4-[(1S)-1-amino-2-fluoro-1-(2-fluorophenyl)ethyl]-5-prop-2-enyloxolan-3-ol?
(3S,4R,5S)-4-[(1S)-1-amino-2-fluoro-1-(2-fluorophenyl)ethyl]-5-prop-2-enyloxolan-3-ol has a molecular weight of 283.32 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-4-[(1S)-1-amino-2-fluoro-1-(2-fluorophenyl)ethyl]-5-prop-2-enyloxolan-3-ol is sourced from PubChem (CID 160585266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).