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

C13H18F2N2O3 — CID 114608914

IUPAC2-[[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNC(=O)c1cccn1CC(F)F)C(=O)O
InChIInChI=1S/C13H18F2N2O3/c1-8(2)9(13(19)20)6-16-12(18)10-4-3-5-17(10)7-11(14)15/h3-5,8-9,11H,6-7H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyXRYXPEQPMKLZQU-UHFFFAOYSA-N
MW288.29 g/mol
LogP1.84
Rot. Bonds7

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

2-[[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]methyl]-3-methylbutanoic acid (PubChem CID 114608914) has the molecular formula C13H18F2N2O3 and a molecular weight of 288.29 g/mol. Its IUPAC name is 2-[[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]methyl]-3-methylbutanoic acid
PubChem CID114608914
Molecular FormulaC13H18F2N2O3
Molecular Weight288.29 g/mol
Exact Mass288.13
IUPAC Name2-[[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNC(=O)c1cccn1CC(F)F)C(=O)O
InChIInChI=1S/C13H18F2N2O3/c1-8(2)9(13(19)20)6-16-12(18)10-4-3-5-17(10)7-11(14)15/h3-5,8-9,11H,6-7H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyXRYXPEQPMKLZQU-UHFFFAOYSA-N
XLogP1.84
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-2-methylpropanoic acid
CID 114608790
1-(2,2-difluoroethyl)-N-(2-hydroxy-2-phenylethyl)pyrrole-2-carboxamide
CID 114609452
(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
methyl 2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]acetate
CID 114610698
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
1-(2,2-difluoroethyl)-N-(1-hydroxypropan-2-yl)pyrrole-2-carboxamide
CID 114609446
1-(2,2-difluoroethyl)-N-(4-hydroxybutan-2-yl)pyrrole-2-carboxamide
CID 114609754
3-[(1-ethylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
CID 62676590
1-(2,2-difluoroethyl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]pyrrole-2-carboxamide
CID 107846949

Frequently Asked Questions

What is the IUPAC name of 2-[[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]methyl]-3-methylbutanoic acid (CID 114608914) is 2-[[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]methyl]-3-methylbutanoic acid is CC(C)C(CNC(=O)c1cccn1CC(F)F)C(=O)O.
What is the InChIKey of 2-[[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]methyl]-3-methylbutanoic acid?
The InChIKey is XRYXPEQPMKLZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O3/c1-8(2)9(13(19)20)6-16-12(18)10-4-3-5-17(10)7-11(14)15/h3-5,8-9,11H,6-7H2,1-2H3,(H,16,18)(H,19,20).
What are the key properties of 2-[[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]methyl]-3-methylbutanoic acid?
2-[[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]methyl]-3-methylbutanoic acid has a molecular weight of 288.29 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 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]amino]methyl]-3-methylbutanoic acid is sourced from PubChem (CID 114608914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).