2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]-methylamino]butanoic acid

C12H16F2N2O3 — CID 114608775

IUPAC2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]-methylamino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(=O)c1cccn1CC(F)F
InChIInChI=1S/C12H16F2N2O3/c1-3-8(12(18)19)15(2)11(17)9-5-4-6-16(9)7-10(13)14/h4-6,8,10H,3,7H2,1-2H3,(H,18,19)
InChIKeyQDMOGAMJCZIHBQ-UHFFFAOYSA-N
MW274.27 g/mol
LogP1.69
Rot. Bonds6

About 2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]-methylamino]butanoic acid

2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]-methylamino]butanoic acid (PubChem CID 114608775) has the molecular formula C12H16F2N2O3 and a molecular weight of 274.27 g/mol. Its IUPAC name is 2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]-methylamino]butanoic acid
PubChem CID114608775
Molecular FormulaC12H16F2N2O3
Molecular Weight274.27 g/mol
Exact Mass274.11
IUPAC Name2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]-methylamino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(=O)c1cccn1CC(F)F
InChIInChI=1S/C12H16F2N2O3/c1-3-8(12(18)19)15(2)11(17)9-5-4-6-16(9)7-10(13)14/h4-6,8,10H,3,7H2,1-2H3,(H,18,19)
InChIKeyQDMOGAMJCZIHBQ-UHFFFAOYSA-N
XLogP1.69
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]-methylamino]butanoic acid with MolForge

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Related Compounds

3-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]-ethylamino]-2-methylpropanoic acid
CID 114608807
(2R)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]butanoic acid
CID 104939949
3-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-2-methylpropanoic acid
CID 114608790
1-(2,2-difluoroethyl)-N-methyl-N-(2-piperazin-1-ylethyl)pyrrole-2-carboxamide
CID 114610245
4-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]-methylamino]oxolane-3-carboxylic acid
CID 114608959
1-(2,2-difluoroethyl)-N-(3-ethyl-2-hydroxypentyl)pyrrole-2-carboxamide
CID 106287896
2-[[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]methyl]-3-methylbutanoic acid
CID 114608914
N-(1-hydroxypropan-2-yl)-N-methyl-1-propylpyrrole-2-carboxamide
CID 104553472
2-[methyl-(3-methylimidazole-4-carbonyl)amino]butanoic acid
CID 103510505
2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]-prop-2-ynylamino]acetic acid
CID 114608988
1-(2,2-difluoroethyl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyrrole-2-carboxamide
CID 114609911
(2S)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-3,3-dimethylbutanoic acid
CID 104939909

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]-methylamino]butanoic acid?
The IUPAC name of 2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]-methylamino]butanoic acid (CID 114608775) is 2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]-methylamino]butanoic acid.
What is the SMILES notation for 2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]-methylamino]butanoic acid?
The canonical SMILES for 2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]-methylamino]butanoic acid is CCC(C(=O)O)N(C)C(=O)c1cccn1CC(F)F.
What is the InChIKey of 2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]-methylamino]butanoic acid?
The InChIKey is QDMOGAMJCZIHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O3/c1-3-8(12(18)19)15(2)11(17)9-5-4-6-16(9)7-10(13)14/h4-6,8,10H,3,7H2,1-2H3,(H,18,19).
What are the key properties of 2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]-methylamino]butanoic acid?
2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]-methylamino]butanoic acid has a molecular weight of 274.27 g/mol, XLogP of 1.69, 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]-methylamino]butanoic acid is sourced from PubChem (CID 114608775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).