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

C11H14F2N2O3 — CID 104939949

IUPAC(2R)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]butanoic acid
SMILESCC[C@@H](NC(=O)c1cccn1CC(F)F)C(=O)O
InChIInChI=1S/C11H14F2N2O3/c1-2-7(11(17)18)14-10(16)8-4-3-5-15(8)6-9(12)13/h3-5,7,9H,2,6H2,1H3,(H,14,16)(H,17,18)/t7-/m1/s1
InChIKeyTVUCIGSCFRAPMO-SSDOTTSWSA-N
MW260.24 g/mol
LogP1.35
Rot. Bonds6

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

(2R)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]butanoic acid (PubChem CID 104939949) has the molecular formula C11H14F2N2O3 and a molecular weight of 260.24 g/mol. Its IUPAC name is (2R)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]butanoic acid
PubChem CID104939949
Molecular FormulaC11H14F2N2O3
Molecular Weight260.24 g/mol
Exact Mass260.10
IUPAC Name(2R)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]butanoic acid
SMILESCC[C@@H](NC(=O)c1cccn1CC(F)F)C(=O)O
InChIInChI=1S/C11H14F2N2O3/c1-2-7(11(17)18)14-10(16)8-4-3-5-15(8)6-9(12)13/h3-5,7,9H,2,6H2,1H3,(H,14,16)(H,17,18)/t7-/m1/s1
InChIKeyTVUCIGSCFRAPMO-SSDOTTSWSA-N
XLogP1.35
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 ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(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]-4-methylsulfanylbutanoic acid
CID 104939894
(2S)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-3,3-dimethylbutanoic acid
CID 104939909
2-[(1-methylpyrrole-2-carbonyl)amino]butanoic acid
CID 43469589
3-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-2-methylpropanoic acid
CID 114608790
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
(2R)-2-[[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]amino]butanoic acid
CID 124610210
2-[[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]methyl]-3-methylbutanoic acid
CID 114608914
2-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]pentanoic acid
CID 114608686
(2S)-5-amino-2-[(1-ethylpyrrole-2-carbonyl)amino]-5-oxopentanoic acid
CID 61143350
2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]-methylamino]butanoic acid
CID 114608775

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]butanoic acid?
The IUPAC name of (2R)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]butanoic acid (CID 104939949) is (2R)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for (2R)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]butanoic acid?
The canonical SMILES for (2R)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]butanoic acid is CC[C@@H](NC(=O)c1cccn1CC(F)F)C(=O)O.
What is the InChIKey of (2R)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]butanoic acid?
The InChIKey is TVUCIGSCFRAPMO-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H14F2N2O3/c1-2-7(11(17)18)14-10(16)8-4-3-5-15(8)6-9(12)13/h3-5,7,9H,2,6H2,1H3,(H,14,16)(H,17,18)/t7-/m1/s1.
What are the key properties of (2R)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]butanoic acid?
(2R)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]butanoic acid has a molecular weight of 260.24 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 104939949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).