3-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-2-methylpropanoic acid

C11H14F2N2O3 — CID 114608790

IUPAC3-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-2-methylpropanoic acid
SMILESCC(CNC(=O)c1cccn1CC(F)F)C(=O)O
InChIInChI=1S/C11H14F2N2O3/c1-7(11(17)18)5-14-10(16)8-3-2-4-15(8)6-9(12)13/h2-4,7,9H,5-6H2,1H3,(H,14,16)(H,17,18)
InChIKeyLTXDEOLLVMKJTD-UHFFFAOYSA-N
MW260.24 g/mol
LogP1.20
Rot. Bonds6

About 3-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-2-methylpropanoic acid

3-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-2-methylpropanoic acid (PubChem CID 114608790) has the molecular formula C11H14F2N2O3 and a molecular weight of 260.24 g/mol. Its IUPAC name is 3-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-2-methylpropanoic acid
PubChem CID114608790
Molecular FormulaC11H14F2N2O3
Molecular Weight260.24 g/mol
Exact Mass260.10
IUPAC Name3-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-2-methylpropanoic acid
SMILESCC(CNC(=O)c1cccn1CC(F)F)C(=O)O
InChIInChI=1S/C11H14F2N2O3/c1-7(11(17)18)5-14-10(16)8-3-2-4-15(8)6-9(12)13/h2-4,7,9H,5-6H2,1H3,(H,14,16)(H,17,18)
InChIKeyLTXDEOLLVMKJTD-UHFFFAOYSA-N
XLogP1.20
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]methyl]-3-methylbutanoic acid
CID 114608914
3-[(1-ethylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
CID 62676590
1-(2,2-difluoroethyl)-N-(2-hydroxy-2-phenylethyl)pyrrole-2-carboxamide
CID 114609452
1-(2,2-difluoroethyl)-N-(2-hydroxy-2-methylpropyl)pyrrole-2-carboxamide
CID 114609622
1-(2,2-difluoroethyl)-N-(3-ethyl-2-hydroxypentyl)pyrrole-2-carboxamide
CID 106287896
(2R)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-4-methylpentanoic acid
CID 104939921
(2R)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]butanoic acid
CID 104939949
methyl 2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]acetate
CID 114610698
3-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]-ethylamino]-2-methylpropanoic acid
CID 114608807
1-(2,2-difluoroethyl)-N-(1-hydroxypropan-2-yl)pyrrole-2-carboxamide
CID 114609446
(2S)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-3,3-dimethylbutanoic acid
CID 104939909
1-(2,2-difluoroethyl)-N-(4-hydroxybutan-2-yl)pyrrole-2-carboxamide
CID 114609754

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-2-methylpropanoic acid (CID 114608790) is 3-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-2-methylpropanoic acid is CC(CNC(=O)c1cccn1CC(F)F)C(=O)O.
What is the InChIKey of 3-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-2-methylpropanoic acid?
The InChIKey is LTXDEOLLVMKJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N2O3/c1-7(11(17)18)5-14-10(16)8-3-2-4-15(8)6-9(12)13/h2-4,7,9H,5-6H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 3-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-2-methylpropanoic acid?
3-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-2-methylpropanoic acid has a molecular weight of 260.24 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 114608790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).