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

C13H18F2N2O3 — CID 114608807

IUPAC3-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)c1cccn1CC(F)F
InChIInChI=1S/C13H18F2N2O3/c1-3-16(7-9(2)13(19)20)12(18)10-5-4-6-17(10)8-11(14)15/h4-6,9,11H,3,7-8H2,1-2H3,(H,19,20)
InChIKeyRYJWNYVLFDPRHM-UHFFFAOYSA-N
MW288.29 g/mol
LogP1.94
Rot. Bonds7

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

3-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]-ethylamino]-2-methylpropanoic acid (PubChem CID 114608807) has the molecular formula C13H18F2N2O3 and a molecular weight of 288.29 g/mol. Its IUPAC name is 3-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]-ethylamino]-2-methylpropanoic acid
PubChem CID114608807
Molecular FormulaC13H18F2N2O3
Molecular Weight288.29 g/mol
Exact Mass288.13
IUPAC Name3-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)c1cccn1CC(F)F
InChIInChI=1S/C13H18F2N2O3/c1-3-16(7-9(2)13(19)20)12(18)10-5-4-6-17(10)8-11(14)15/h4-6,9,11H,3,7-8H2,1-2H3,(H,19,20)
InChIKeyRYJWNYVLFDPRHM-UHFFFAOYSA-N
XLogP1.94
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-2-methylpropanoic acid
CID 114608790
2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]-methylamino]butanoic acid
CID 114608775
3-[benzoyl(ethyl)amino]-2-methylpropanoic acid
CID 62827364
(2R)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]butanoic acid
CID 104939949
2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]-prop-2-ynylamino]acetic acid
CID 114608988
2-[[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]methyl]-3-methylbutanoic acid
CID 114608914
(2R)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-4-methylpentanoic acid
CID 104939921
(2S)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-3,3-dimethylbutanoic acid
CID 104939909
1-(2,2-difluoroethyl)-N-(2-hydroxy-2-methylpropyl)pyrrole-2-carboxamide
CID 114609622
3-[ethyl-[(4-fluorophenyl)carbamoyl]amino]-2-methylpropanoic acid
CID 62828090
3-[1,3-dihydroisoindole-2-carbonyl(ethyl)amino]-2-methylpropanoic acid
CID 62853763
3-[3-ethoxypropyl-(1-methylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
CID 119208607

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]-ethylamino]-2-methylpropanoic acid (CID 114608807) is 3-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]-ethylamino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C(=O)c1cccn1CC(F)F.
What is the InChIKey of 3-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]-ethylamino]-2-methylpropanoic acid?
The InChIKey is RYJWNYVLFDPRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O3/c1-3-16(7-9(2)13(19)20)12(18)10-5-4-6-17(10)8-11(14)15/h4-6,9,11H,3,7-8H2,1-2H3,(H,19,20).
What are the key properties of 3-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]-ethylamino]-2-methylpropanoic acid?
3-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]-ethylamino]-2-methylpropanoic acid has a molecular weight of 288.29 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 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]-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 114608807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).