(3R)-4-[3-fluoro-4-(1,2,4-triazol-1-yl)benzoyl]morpholine-3-carboxylic acid

C14H13FN4O4 — CID 125153726

IUPAC(3R)-4-[3-fluoro-4-(1,2,4-triazol-1-yl)benzoyl]morpholine-3-carboxylic acid
SMILESO=C(O)[C@H]1COCCN1C(=O)c1ccc(-n2cncn2)c(F)c1
InChIInChI=1S/C14H13FN4O4/c15-10-5-9(1-2-11(10)19-8-16-7-17-19)13(20)18-3-4-23-6-12(18)14(21)22/h1-2,5,7-8,12H,3-4,6H2,(H,21,22)/t12-/m1/s1
InChIKeyWDYSGZSHECUQNH-GFCCVEGCSA-N
MW320.28 g/mol
LogP0.33
Rot. Bonds3

About (3R)-4-[3-fluoro-4-(1,2,4-triazol-1-yl)benzoyl]morpholine-3-carboxylic acid

(3R)-4-[3-fluoro-4-(1,2,4-triazol-1-yl)benzoyl]morpholine-3-carboxylic acid (PubChem CID 125153726) has the molecular formula C14H13FN4O4 and a molecular weight of 320.28 g/mol. Its IUPAC name is (3R)-4-[3-fluoro-4-(1,2,4-triazol-1-yl)benzoyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-4-[3-fluoro-4-(1,2,4-triazol-1-yl)benzoyl]morpholine-3-carboxylic acid
PubChem CID125153726
Molecular FormulaC14H13FN4O4
Molecular Weight320.28 g/mol
Exact Mass320.09
IUPAC Name(3R)-4-[3-fluoro-4-(1,2,4-triazol-1-yl)benzoyl]morpholine-3-carboxylic acid
SMILESO=C(O)[C@H]1COCCN1C(=O)c1ccc(-n2cncn2)c(F)c1
InChIInChI=1S/C14H13FN4O4/c15-10-5-9(1-2-11(10)19-8-16-7-17-19)13(20)18-3-4-23-6-12(18)14(21)22/h1-2,5,7-8,12H,3-4,6H2,(H,21,22)/t12-/m1/s1
InChIKeyWDYSGZSHECUQNH-GFCCVEGCSA-N
XLogP0.33
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.28
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[3-fluoro-4-(1,2,4-triazol-1-yl)benzoyl]morpholine-3-carboxylic acid?
The IUPAC name of (3R)-4-[3-fluoro-4-(1,2,4-triazol-1-yl)benzoyl]morpholine-3-carboxylic acid (CID 125153726) is (3R)-4-[3-fluoro-4-(1,2,4-triazol-1-yl)benzoyl]morpholine-3-carboxylic acid.
What is the SMILES notation for (3R)-4-[3-fluoro-4-(1,2,4-triazol-1-yl)benzoyl]morpholine-3-carboxylic acid?
The canonical SMILES for (3R)-4-[3-fluoro-4-(1,2,4-triazol-1-yl)benzoyl]morpholine-3-carboxylic acid is O=C(O)[C@H]1COCCN1C(=O)c1ccc(-n2cncn2)c(F)c1.
What is the InChIKey of (3R)-4-[3-fluoro-4-(1,2,4-triazol-1-yl)benzoyl]morpholine-3-carboxylic acid?
The InChIKey is WDYSGZSHECUQNH-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H13FN4O4/c15-10-5-9(1-2-11(10)19-8-16-7-17-19)13(20)18-3-4-23-6-12(18)14(21)22/h1-2,5,7-8,12H,3-4,6H2,(H,21,22)/t12-/m1/s1.
What are the key properties of (3R)-4-[3-fluoro-4-(1,2,4-triazol-1-yl)benzoyl]morpholine-3-carboxylic acid?
(3R)-4-[3-fluoro-4-(1,2,4-triazol-1-yl)benzoyl]morpholine-3-carboxylic acid has a molecular weight of 320.28 g/mol, XLogP of 0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[3-fluoro-4-(1,2,4-triazol-1-yl)benzoyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 125153726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).