1-[(3R,4R)-4-azido-3-hydroxypiperidin-1-yl]-2,2,2-trifluoroethanone

C7H9F3N4O2 — CID 58745610

IUPAC1-[(3R,4R)-4-azido-3-hydroxypiperidin-1-yl]-2,2,2-trifluoroethanone
SMILES[N-]=[N+]=N[C@@H]1CCN(C(=O)C(F)(F)F)C[C@H]1O
InChIInChI=1S/C7H9F3N4O2/c8-7(9,10)6(16)14-2-1-4(12-13-11)5(15)3-14/h4-5,15H,1-3H2/t4-,5-/m1/s1
InChIKeyXNPJMLFLSRTIQS-RFZPGFLSSA-N
MW238.17 g/mol
LogP0.82
Rot. Bonds1

About 1-[(3R,4R)-4-azido-3-hydroxypiperidin-1-yl]-2,2,2-trifluoroethanone

1-[(3R,4R)-4-azido-3-hydroxypiperidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 58745610) has the molecular formula C7H9F3N4O2 and a molecular weight of 238.17 g/mol. Its IUPAC name is 1-[(3R,4R)-4-azido-3-hydroxypiperidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(3R,4R)-4-azido-3-hydroxypiperidin-1-yl]-2,2,2-trifluoroethanone
PubChem CID58745610
Molecular FormulaC7H9F3N4O2
Molecular Weight238.17 g/mol
Exact Mass238.07
IUPAC Name1-[(3R,4R)-4-azido-3-hydroxypiperidin-1-yl]-2,2,2-trifluoroethanone
SMILES[N-]=[N+]=N[C@@H]1CCN(C(=O)C(F)(F)F)C[C@H]1O
InChIInChI=1S/C7H9F3N4O2/c8-7(9,10)6(16)14-2-1-4(12-13-11)5(15)3-14/h4-5,15H,1-3H2/t4-,5-/m1/s1
InChIKeyXNPJMLFLSRTIQS-RFZPGFLSSA-N
XLogP0.82
TPSA89.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.17
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-4-azido-3-hydroxypiperidin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(3R,4R)-4-azido-3-hydroxypiperidin-1-yl]-2,2,2-trifluoroethanone (CID 58745610) is 1-[(3R,4R)-4-azido-3-hydroxypiperidin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(3R,4R)-4-azido-3-hydroxypiperidin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(3R,4R)-4-azido-3-hydroxypiperidin-1-yl]-2,2,2-trifluoroethanone is [N-]=[N+]=N[C@@H]1CCN(C(=O)C(F)(F)F)C[C@H]1O.
What is the InChIKey of 1-[(3R,4R)-4-azido-3-hydroxypiperidin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is XNPJMLFLSRTIQS-RFZPGFLSSA-N. The full InChI is InChI=1S/C7H9F3N4O2/c8-7(9,10)6(16)14-2-1-4(12-13-11)5(15)3-14/h4-5,15H,1-3H2/t4-,5-/m1/s1.
What are the key properties of 1-[(3R,4R)-4-azido-3-hydroxypiperidin-1-yl]-2,2,2-trifluoroethanone?
1-[(3R,4R)-4-azido-3-hydroxypiperidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 238.17 g/mol, XLogP of 0.82, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-4-azido-3-hydroxypiperidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 58745610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).