(4S,5R)-4-ethoxy-5-fluoro-1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-2-one

C10H15FN4O2 — CID 129261169

IUPAC(4S,5R)-4-ethoxy-5-fluoro-1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-2-one
SMILESCCO[C@H]1CC(=O)N(Cc2ncn[nH]2)C[C@H]1F
InChIInChI=1S/C10H15FN4O2/c1-2-17-8-3-10(16)15(4-7(8)11)5-9-12-6-13-14-9/h6-8H,2-5H2,1H3,(H,12,13,14)/t7-,8+/m1/s1
InChIKeyALQYBXABISARIJ-SFYZADRCSA-N
MW242.25 g/mol
LogP0.28
Rot. Bonds4

About (4S,5R)-4-ethoxy-5-fluoro-1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-2-one

(4S,5R)-4-ethoxy-5-fluoro-1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-2-one (PubChem CID 129261169) has the molecular formula C10H15FN4O2 and a molecular weight of 242.25 g/mol. Its IUPAC name is (4S,5R)-4-ethoxy-5-fluoro-1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-2-one.

Molecular Properties

Compound Name(4S,5R)-4-ethoxy-5-fluoro-1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-2-one
PubChem CID129261169
Molecular FormulaC10H15FN4O2
Molecular Weight242.25 g/mol
Exact Mass242.12
IUPAC Name(4S,5R)-4-ethoxy-5-fluoro-1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-2-one
SMILESCCO[C@H]1CC(=O)N(Cc2ncn[nH]2)C[C@H]1F
InChIInChI=1S/C10H15FN4O2/c1-2-17-8-3-10(16)15(4-7(8)11)5-9-12-6-13-14-9/h6-8H,2-5H2,1H3,(H,12,13,14)/t7-,8+/m1/s1
InChIKeyALQYBXABISARIJ-SFYZADRCSA-N
XLogP0.28
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-ethoxy-5-fluoro-1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-2-one?
The IUPAC name of (4S,5R)-4-ethoxy-5-fluoro-1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-2-one (CID 129261169) is (4S,5R)-4-ethoxy-5-fluoro-1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-2-one.
What is the SMILES notation for (4S,5R)-4-ethoxy-5-fluoro-1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-2-one?
The canonical SMILES for (4S,5R)-4-ethoxy-5-fluoro-1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-2-one is CCO[C@H]1CC(=O)N(Cc2ncn[nH]2)C[C@H]1F.
What is the InChIKey of (4S,5R)-4-ethoxy-5-fluoro-1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-2-one?
The InChIKey is ALQYBXABISARIJ-SFYZADRCSA-N. The full InChI is InChI=1S/C10H15FN4O2/c1-2-17-8-3-10(16)15(4-7(8)11)5-9-12-6-13-14-9/h6-8H,2-5H2,1H3,(H,12,13,14)/t7-,8+/m1/s1.
What are the key properties of (4S,5R)-4-ethoxy-5-fluoro-1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-2-one?
(4S,5R)-4-ethoxy-5-fluoro-1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-2-one has a molecular weight of 242.25 g/mol, XLogP of 0.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-ethoxy-5-fluoro-1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-2-one is sourced from PubChem (CID 129261169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).