(3S)-4-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]morpholine-3-carboxylic acid

C13H13F3N2O4 — CID 125133041

IUPAC(3S)-4-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]morpholine-3-carboxylic acid
SMILESCc1nc(C(F)(F)F)ccc1C(=O)N1CCOC[C@H]1C(=O)O
InChIInChI=1S/C13H13F3N2O4/c1-7-8(2-3-10(17-7)13(14,15)16)11(19)18-4-5-22-6-9(18)12(20)21/h2-3,9H,4-6H2,1H3,(H,20,21)/t9-/m0/s1
InChIKeyBLVIIPFOXZBDSE-VIFPVBQESA-N
MW318.25 g/mol
LogP1.33
Rot. Bonds2

About (3S)-4-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]morpholine-3-carboxylic acid

(3S)-4-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]morpholine-3-carboxylic acid (PubChem CID 125133041) has the molecular formula C13H13F3N2O4 and a molecular weight of 318.25 g/mol. Its IUPAC name is (3S)-4-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]morpholine-3-carboxylic acid
PubChem CID125133041
Molecular FormulaC13H13F3N2O4
Molecular Weight318.25 g/mol
Exact Mass318.08
IUPAC Name(3S)-4-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]morpholine-3-carboxylic acid
SMILESCc1nc(C(F)(F)F)ccc1C(=O)N1CCOC[C@H]1C(=O)O
InChIInChI=1S/C13H13F3N2O4/c1-7-8(2-3-10(17-7)13(14,15)16)11(19)18-4-5-22-6-9(18)12(20)21/h2-3,9H,4-6H2,1H3,(H,20,21)/t9-/m0/s1
InChIKeyBLVIIPFOXZBDSE-VIFPVBQESA-N
XLogP1.33
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.25
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]morpholine-3-carboxylic acid?
The IUPAC name of (3S)-4-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]morpholine-3-carboxylic acid (CID 125133041) is (3S)-4-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]morpholine-3-carboxylic acid.
What is the SMILES notation for (3S)-4-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]morpholine-3-carboxylic acid?
The canonical SMILES for (3S)-4-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]morpholine-3-carboxylic acid is Cc1nc(C(F)(F)F)ccc1C(=O)N1CCOC[C@H]1C(=O)O.
What is the InChIKey of (3S)-4-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]morpholine-3-carboxylic acid?
The InChIKey is BLVIIPFOXZBDSE-VIFPVBQESA-N. The full InChI is InChI=1S/C13H13F3N2O4/c1-7-8(2-3-10(17-7)13(14,15)16)11(19)18-4-5-22-6-9(18)12(20)21/h2-3,9H,4-6H2,1H3,(H,20,21)/t9-/m0/s1.
What are the key properties of (3S)-4-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]morpholine-3-carboxylic acid?
(3S)-4-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]morpholine-3-carboxylic acid has a molecular weight of 318.25 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 125133041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).