4-[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]morpholine-3-carboxylic acid

C12H13F3N2O4 — CID 114608930

IUPAC4-[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]morpholine-3-carboxylic acid
SMILESO=C(O)C1COCCN1C(=O)c1cccn1CC(F)(F)F
InChIInChI=1S/C12H13F3N2O4/c13-12(14,15)7-16-3-1-2-8(16)10(18)17-4-5-21-6-9(17)11(19)20/h1-3,9H,4-7H2,(H,19,20)
InChIKeySJOLFUIDUIHGEA-UHFFFAOYSA-N
MW306.24 g/mol
LogP0.98
Rot. Bonds3

About 4-[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]morpholine-3-carboxylic acid

4-[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]morpholine-3-carboxylic acid (PubChem CID 114608930) has the molecular formula C12H13F3N2O4 and a molecular weight of 306.24 g/mol. Its IUPAC name is 4-[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]morpholine-3-carboxylic acid
PubChem CID114608930
Molecular FormulaC12H13F3N2O4
Molecular Weight306.24 g/mol
Exact Mass306.08
IUPAC Name4-[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]morpholine-3-carboxylic acid
SMILESO=C(O)C1COCCN1C(=O)c1cccn1CC(F)(F)F
InChIInChI=1S/C12H13F3N2O4/c13-12(14,15)7-16-3-1-2-8(16)10(18)17-4-5-21-6-9(17)11(19)20/h1-3,9H,4-7H2,(H,19,20)
InChIKeySJOLFUIDUIHGEA-UHFFFAOYSA-N
XLogP0.98
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]morpholine-3-carboxylic acid
CID 114608933
(3S)-4-(2-ethylbenzoyl)morpholine-3-carboxylic acid
CID 124596295
4-methyl-1-[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]pyrrolidine-3-carboxylic acid
CID 114608850
(3S)-4-(pyridine-4-carbonyl)morpholine-3-carboxylic acid
CID 124513224
4-[3,5-bis(trifluoromethyl)benzoyl]morpholine-3-carboxylic acid
CID 119216480
4-(2-fluoro-6-hydroxybenzoyl)morpholine-3-carboxylic acid
CID 107013662
(3S)-4-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]morpholine-3-carboxylic acid
CID 125133041
(3R)-4-[1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carbonyl]morpholine-3-carboxylic acid
CID 125151027
4-(2-phenylpyrimidine-5-carbonyl)morpholine-3-carboxylic acid
CID 122146528
[4-(2-aminoethyl)piperidin-1-yl]-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone
CID 114610353
4-[4-(pyrazol-1-ylmethyl)benzoyl]morpholine-3-carboxylic acid
CID 119216021
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone
CID 114610462

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]morpholine-3-carboxylic acid?
The IUPAC name of 4-[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]morpholine-3-carboxylic acid (CID 114608930) is 4-[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]morpholine-3-carboxylic acid.
What is the SMILES notation for 4-[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]morpholine-3-carboxylic acid?
The canonical SMILES for 4-[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]morpholine-3-carboxylic acid is O=C(O)C1COCCN1C(=O)c1cccn1CC(F)(F)F.
What is the InChIKey of 4-[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]morpholine-3-carboxylic acid?
The InChIKey is SJOLFUIDUIHGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O4/c13-12(14,15)7-16-3-1-2-8(16)10(18)17-4-5-21-6-9(17)11(19)20/h1-3,9H,4-7H2,(H,19,20).
What are the key properties of 4-[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]morpholine-3-carboxylic acid?
4-[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]morpholine-3-carboxylic acid has a molecular weight of 306.24 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 114608930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).