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

C13H18F2N2O3 — CID 104939909

IUPAC(2S)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NC(=O)c1cccn1CC(F)F)C(=O)O
InChIInChI=1S/C13H18F2N2O3/c1-13(2,3)10(12(19)20)16-11(18)8-5-4-6-17(8)7-9(14)15/h4-6,9-10H,7H2,1-3H3,(H,16,18)(H,19,20)/t10-/m1/s1
InChIKeyHGDZKJZDLAIGLC-SNVBAGLBSA-N
MW288.29 g/mol
LogP1.98
Rot. Bonds5

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

(2S)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 104939909) has the molecular formula C13H18F2N2O3 and a molecular weight of 288.29 g/mol. Its IUPAC name is (2S)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-3,3-dimethylbutanoic acid
PubChem CID104939909
Molecular FormulaC13H18F2N2O3
Molecular Weight288.29 g/mol
Exact Mass288.13
IUPAC Name(2S)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NC(=O)c1cccn1CC(F)F)C(=O)O
InChIInChI=1S/C13H18F2N2O3/c1-13(2,3)10(12(19)20)16-11(18)8-5-4-6-17(8)7-9(14)15/h4-6,9-10H,7H2,1-3H3,(H,16,18)(H,19,20)/t10-/m1/s1
InChIKeyHGDZKJZDLAIGLC-SNVBAGLBSA-N
XLogP1.98
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-3,3-dimethylbutanoic acid with MolForge

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Related Compounds

(2R)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]butanoic acid
CID 104939949
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
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
1-(2,2-difluoroethyl)-N-(2-hydroxy-2-methylpropyl)pyrrole-2-carboxamide
CID 114609622
(2S)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 104939894
3-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-2-methylpropanoic acid
CID 114608790
methyl 2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]acetate
CID 114610698
1-(2,2-difluoroethyl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]pyrrole-2-carboxamide
CID 107846949
N-(1-amino-2,4-dimethylpentan-2-yl)-1-(2,2-difluoroethyl)pyrrole-2-carboxamide
CID 114610593
1-(2,2-difluoroethyl)-N-[1-(1H-imidazol-2-yl)ethyl]pyrrole-2-carboxamide
CID 114610004

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-3,3-dimethylbutanoic acid (CID 104939909) is (2S)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-3,3-dimethylbutanoic acid is CC(C)(C)[C@H](NC(=O)c1cccn1CC(F)F)C(=O)O.
What is the InChIKey of (2S)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is HGDZKJZDLAIGLC-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H18F2N2O3/c1-13(2,3)10(12(19)20)16-11(18)8-5-4-6-17(8)7-9(14)15/h4-6,9-10H,7H2,1-3H3,(H,16,18)(H,19,20)/t10-/m1/s1.
What are the key properties of (2S)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-3,3-dimethylbutanoic acid?
(2S)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 288.29 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 104939909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).