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

C13H16F2N2O4 — CID 114608959

IUPAC4-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]-methylamino]oxolane-3-carboxylic acid
SMILESCN(C(=O)c1cccn1CC(F)F)C1COCC1C(=O)O
InChIInChI=1S/C13H16F2N2O4/c1-16(10-7-21-6-8(10)13(19)20)12(18)9-3-2-4-17(9)5-11(14)15/h2-4,8,10-11H,5-7H2,1H3,(H,19,20)
InChIKeyCTRHDGGGZPWOFA-UHFFFAOYSA-N
MW302.28 g/mol
LogP0.92
Rot. Bonds5

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

4-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]-methylamino]oxolane-3-carboxylic acid (PubChem CID 114608959) has the molecular formula C13H16F2N2O4 and a molecular weight of 302.28 g/mol. Its IUPAC name is 4-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]-methylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]-methylamino]oxolane-3-carboxylic acid
PubChem CID114608959
Molecular FormulaC13H16F2N2O4
Molecular Weight302.28 g/mol
Exact Mass302.11
IUPAC Name4-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]-methylamino]oxolane-3-carboxylic acid
SMILESCN(C(=O)c1cccn1CC(F)F)C1COCC1C(=O)O
InChIInChI=1S/C13H16F2N2O4/c1-16(10-7-21-6-8(10)13(19)20)12(18)9-3-2-4-17(9)5-11(14)15/h2-4,8,10-11H,5-7H2,1H3,(H,19,20)
InChIKeyCTRHDGGGZPWOFA-UHFFFAOYSA-N
XLogP0.92
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 50.92
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]-methylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]-methylamino]oxolane-3-carboxylic acid (CID 114608959) is 4-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]-methylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]-methylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]-methylamino]oxolane-3-carboxylic acid is CN(C(=O)c1cccn1CC(F)F)C1COCC1C(=O)O.
What is the InChIKey of 4-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]-methylamino]oxolane-3-carboxylic acid?
The InChIKey is CTRHDGGGZPWOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O4/c1-16(10-7-21-6-8(10)13(19)20)12(18)9-3-2-4-17(9)5-11(14)15/h2-4,8,10-11H,5-7H2,1H3,(H,19,20).
What are the key properties of 4-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]-methylamino]oxolane-3-carboxylic acid?
4-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]-methylamino]oxolane-3-carboxylic acid has a molecular weight of 302.28 g/mol, XLogP of 0.92, 5 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]-methylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 114608959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).