[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-[1-(2-hydroxyethyl)triazol-4-yl]methanone

C13H21FN4O3 — CID 121261841

IUPAC[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-[1-(2-hydroxyethyl)triazol-4-yl]methanone
SMILESCC(C)O[C@H]1CCN(C(=O)c2cn(CCO)nn2)C[C@H]1F
InChIInChI=1S/C13H21FN4O3/c1-9(2)21-12-3-4-17(7-10(12)14)13(20)11-8-18(5-6-19)16-15-11/h8-10,12,19H,3-7H2,1-2H3/t10-,12+/m1/s1
InChIKeyMOXMHFWOUBOECO-PWSUYJOCSA-N
MW300.33 g/mol
LogP0.25
Rot. Bonds5

About [(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-[1-(2-hydroxyethyl)triazol-4-yl]methanone

[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-[1-(2-hydroxyethyl)triazol-4-yl]methanone (PubChem CID 121261841) has the molecular formula C13H21FN4O3 and a molecular weight of 300.33 g/mol. Its IUPAC name is [(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-[1-(2-hydroxyethyl)triazol-4-yl]methanone.

Molecular Properties

Compound Name[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-[1-(2-hydroxyethyl)triazol-4-yl]methanone
PubChem CID121261841
Molecular FormulaC13H21FN4O3
Molecular Weight300.33 g/mol
Exact Mass300.16
IUPAC Name[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-[1-(2-hydroxyethyl)triazol-4-yl]methanone
SMILESCC(C)O[C@H]1CCN(C(=O)c2cn(CCO)nn2)C[C@H]1F
InChIInChI=1S/C13H21FN4O3/c1-9(2)21-12-3-4-17(7-10(12)14)13(20)11-8-18(5-6-19)16-15-11/h8-10,12,19H,3-7H2,1-2H3/t10-,12+/m1/s1
InChIKeyMOXMHFWOUBOECO-PWSUYJOCSA-N
XLogP0.25
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-[1-(2-hydroxyethyl)triazol-4-yl]methanone?
The IUPAC name of [(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-[1-(2-hydroxyethyl)triazol-4-yl]methanone (CID 121261841) is [(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-[1-(2-hydroxyethyl)triazol-4-yl]methanone.
What is the SMILES notation for [(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-[1-(2-hydroxyethyl)triazol-4-yl]methanone?
The canonical SMILES for [(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-[1-(2-hydroxyethyl)triazol-4-yl]methanone is CC(C)O[C@H]1CCN(C(=O)c2cn(CCO)nn2)C[C@H]1F.
What is the InChIKey of [(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-[1-(2-hydroxyethyl)triazol-4-yl]methanone?
The InChIKey is MOXMHFWOUBOECO-PWSUYJOCSA-N. The full InChI is InChI=1S/C13H21FN4O3/c1-9(2)21-12-3-4-17(7-10(12)14)13(20)11-8-18(5-6-19)16-15-11/h8-10,12,19H,3-7H2,1-2H3/t10-,12+/m1/s1.
What are the key properties of [(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-[1-(2-hydroxyethyl)triazol-4-yl]methanone?
[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-[1-(2-hydroxyethyl)triazol-4-yl]methanone has a molecular weight of 300.33 g/mol, XLogP of 0.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-[1-(2-hydroxyethyl)triazol-4-yl]methanone is sourced from PubChem (CID 121261841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).