2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]-prop-2-ynylamino]acetic acid

C12H12F2N2O3 — CID 114608988

IUPAC2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)c1cccn1CC(F)F
InChIInChI=1S/C12H12F2N2O3/c1-2-5-16(8-11(17)18)12(19)9-4-3-6-15(9)7-10(13)14/h1,3-4,6,10H,5,7-8H2,(H,17,18)
InChIKeyCWYNXTGEULHSGC-UHFFFAOYSA-N
MW270.24 g/mol
LogP0.91
Rot. Bonds6

About 2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]-prop-2-ynylamino]acetic acid

2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]-prop-2-ynylamino]acetic acid (PubChem CID 114608988) has the molecular formula C12H12F2N2O3 and a molecular weight of 270.24 g/mol. Its IUPAC name is 2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]-prop-2-ynylamino]acetic acid
PubChem CID114608988
Molecular FormulaC12H12F2N2O3
Molecular Weight270.24 g/mol
Exact Mass270.08
IUPAC Name2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)c1cccn1CC(F)F
InChIInChI=1S/C12H12F2N2O3/c1-2-5-16(8-11(17)18)12(19)9-4-3-6-15(9)7-10(13)14/h1,3-4,6,10H,5,7-8H2,(H,17,18)
InChIKeyCWYNXTGEULHSGC-UHFFFAOYSA-N
XLogP0.91
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]-prop-2-ynylamino]acetic acid (CID 114608988) is 2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)c1cccn1CC(F)F.
What is the InChIKey of 2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]-prop-2-ynylamino]acetic acid?
The InChIKey is CWYNXTGEULHSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O3/c1-2-5-16(8-11(17)18)12(19)9-4-3-6-15(9)7-10(13)14/h1,3-4,6,10H,5,7-8H2,(H,17,18).
What are the key properties of 2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]-prop-2-ynylamino]acetic acid?
2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]-prop-2-ynylamino]acetic acid has a molecular weight of 270.24 g/mol, XLogP of 0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 114608988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).