[(3R,4S)-4-aminooxy-3-fluoropiperidin-1-yl]-(2H-triazol-4-yl)methanone

C8H12FN5O2 — CID 138571412

IUPAC[(3R,4S)-4-aminooxy-3-fluoropiperidin-1-yl]-(2H-triazol-4-yl)methanone
SMILESNO[C@H]1CCN(C(=O)c2cn[nH]n2)C[C@H]1F
InChIInChI=1S/C8H12FN5O2/c9-5-4-14(2-1-7(5)16-10)8(15)6-3-11-13-12-6/h3,5,7H,1-2,4,10H2,(H,11,12,13)/t5-,7+/m1/s1
InChIKeyKHTFPVDZSWLIBJ-VDTYLAMSSA-N
MW229.22 g/mol
LogP-0.75
Rot. Bonds2

About [(3R,4S)-4-aminooxy-3-fluoropiperidin-1-yl]-(2H-triazol-4-yl)methanone

[(3R,4S)-4-aminooxy-3-fluoropiperidin-1-yl]-(2H-triazol-4-yl)methanone (PubChem CID 138571412) has the molecular formula C8H12FN5O2 and a molecular weight of 229.22 g/mol. Its IUPAC name is [(3R,4S)-4-aminooxy-3-fluoropiperidin-1-yl]-(2H-triazol-4-yl)methanone.

Molecular Properties

Compound Name[(3R,4S)-4-aminooxy-3-fluoropiperidin-1-yl]-(2H-triazol-4-yl)methanone
PubChem CID138571412
Molecular FormulaC8H12FN5O2
Molecular Weight229.22 g/mol
Exact Mass229.10
IUPAC Name[(3R,4S)-4-aminooxy-3-fluoropiperidin-1-yl]-(2H-triazol-4-yl)methanone
SMILESNO[C@H]1CCN(C(=O)c2cn[nH]n2)C[C@H]1F
InChIInChI=1S/C8H12FN5O2/c9-5-4-14(2-1-7(5)16-10)8(15)6-3-11-13-12-6/h3,5,7H,1-2,4,10H2,(H,11,12,13)/t5-,7+/m1/s1
InChIKeyKHTFPVDZSWLIBJ-VDTYLAMSSA-N
XLogP-0.75
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.22
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-aminooxy-3-fluoropiperidin-1-yl]-(2H-triazol-4-yl)methanone?
The IUPAC name of [(3R,4S)-4-aminooxy-3-fluoropiperidin-1-yl]-(2H-triazol-4-yl)methanone (CID 138571412) is [(3R,4S)-4-aminooxy-3-fluoropiperidin-1-yl]-(2H-triazol-4-yl)methanone.
What is the SMILES notation for [(3R,4S)-4-aminooxy-3-fluoropiperidin-1-yl]-(2H-triazol-4-yl)methanone?
The canonical SMILES for [(3R,4S)-4-aminooxy-3-fluoropiperidin-1-yl]-(2H-triazol-4-yl)methanone is NO[C@H]1CCN(C(=O)c2cn[nH]n2)C[C@H]1F.
What is the InChIKey of [(3R,4S)-4-aminooxy-3-fluoropiperidin-1-yl]-(2H-triazol-4-yl)methanone?
The InChIKey is KHTFPVDZSWLIBJ-VDTYLAMSSA-N. The full InChI is InChI=1S/C8H12FN5O2/c9-5-4-14(2-1-7(5)16-10)8(15)6-3-11-13-12-6/h3,5,7H,1-2,4,10H2,(H,11,12,13)/t5-,7+/m1/s1.
What are the key properties of [(3R,4S)-4-aminooxy-3-fluoropiperidin-1-yl]-(2H-triazol-4-yl)methanone?
[(3R,4S)-4-aminooxy-3-fluoropiperidin-1-yl]-(2H-triazol-4-yl)methanone has a molecular weight of 229.22 g/mol, XLogP of -0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-aminooxy-3-fluoropiperidin-1-yl]-(2H-triazol-4-yl)methanone is sourced from PubChem (CID 138571412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).