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

C12H14F2N2O4 — CID 114608933

IUPAC4-[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]morpholine-3-carboxylic acid
SMILESO=C(O)C1COCCN1C(=O)c1cccn1CC(F)F
InChIInChI=1S/C12H14F2N2O4/c13-10(14)6-15-3-1-2-8(15)11(17)16-4-5-20-7-9(16)12(18)19/h1-3,9-10H,4-7H2,(H,18,19)
InChIKeyRSTZCFJZDXHHCF-UHFFFAOYSA-N
MW288.25 g/mol
LogP0.68
Rot. Bonds4

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

4-[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]morpholine-3-carboxylic acid (PubChem CID 114608933) has the molecular formula C12H14F2N2O4 and a molecular weight of 288.25 g/mol. Its IUPAC name is 4-[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]morpholine-3-carboxylic acid
PubChem CID114608933
Molecular FormulaC12H14F2N2O4
Molecular Weight288.25 g/mol
Exact Mass288.09
IUPAC Name4-[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]morpholine-3-carboxylic acid
SMILESO=C(O)C1COCCN1C(=O)c1cccn1CC(F)F
InChIInChI=1S/C12H14F2N2O4/c13-10(14)6-15-3-1-2-8(15)11(17)16-4-5-20-7-9(16)12(18)19/h1-3,9-10H,4-7H2,(H,18,19)
InChIKeyRSTZCFJZDXHHCF-UHFFFAOYSA-N
XLogP0.68
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]morpholine-3-carboxylic acid?
The IUPAC name of 4-[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]morpholine-3-carboxylic acid (CID 114608933) is 4-[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]morpholine-3-carboxylic acid.
What is the SMILES notation for 4-[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]morpholine-3-carboxylic acid?
The canonical SMILES for 4-[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]morpholine-3-carboxylic acid is O=C(O)C1COCCN1C(=O)c1cccn1CC(F)F.
What is the InChIKey of 4-[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]morpholine-3-carboxylic acid?
The InChIKey is RSTZCFJZDXHHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O4/c13-10(14)6-15-3-1-2-8(15)11(17)16-4-5-20-7-9(16)12(18)19/h1-3,9-10H,4-7H2,(H,18,19).
What are the key properties of 4-[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]morpholine-3-carboxylic acid?
4-[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]morpholine-3-carboxylic acid has a molecular weight of 288.25 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 114608933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).