2-[2,2-difluoropropanoyl-[(3R)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]amino]acetic acid

C11H13F5N2O4 — CID 59492161

IUPAC2-[2,2-difluoropropanoyl-[(3R)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]amino]acetic acid
SMILESCC(F)(F)C(=O)N(CC(=O)O)[C@@H]1CCN(C(=O)C(F)(F)F)C1
InChIInChI=1S/C11H13F5N2O4/c1-10(12,13)8(21)18(5-7(19)20)6-2-3-17(4-6)9(22)11(14,15)16/h6H,2-5H2,1H3,(H,19,20)/t6-/m1/s1
InChIKeyDNJGAZNXUQJFMK-ZCFIWIBFSA-N
MW332.23 g/mol
LogP0.72
Rot. Bonds4

About 2-[2,2-difluoropropanoyl-[(3R)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]amino]acetic acid

2-[2,2-difluoropropanoyl-[(3R)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]amino]acetic acid (PubChem CID 59492161) has the molecular formula C11H13F5N2O4 and a molecular weight of 332.23 g/mol. Its IUPAC name is 2-[2,2-difluoropropanoyl-[(3R)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[2,2-difluoropropanoyl-[(3R)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]amino]acetic acid
PubChem CID59492161
Molecular FormulaC11H13F5N2O4
Molecular Weight332.23 g/mol
Exact Mass332.08
IUPAC Name2-[2,2-difluoropropanoyl-[(3R)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]amino]acetic acid
SMILESCC(F)(F)C(=O)N(CC(=O)O)[C@@H]1CCN(C(=O)C(F)(F)F)C1
InChIInChI=1S/C11H13F5N2O4/c1-10(12,13)8(21)18(5-7(19)20)6-2-3-17(4-6)9(22)11(14,15)16/h6H,2-5H2,1H3,(H,19,20)/t6-/m1/s1
InChIKeyDNJGAZNXUQJFMK-ZCFIWIBFSA-N
XLogP0.72
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.23
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[2,2-difluoropropanoyl-[(3R)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]amino]acetic acid with MolForge

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Related Compounds

2-[(2,2,2-trifluoroacetyl)-[(3R)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]amino]acetic acid
CID 59492151
2-(2-Oxopyrrolidin-1-yl)propanamide;2,2,2-trifluoroacetic acid
CID 69056112
(R)-2-amino-1-((S)-3-fluoro-pyrrolidin-1-yl)-propan-1-one trifluoroacetate
CID 71280348
2-[(2,2,2-Trifluoroacetyl)-[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]amino]acetic acid
CID 72306391
2-[[1-(Dimethylamino)-1-oxopropan-2-yl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79257705
2-[[1-(Diethylamino)-1-oxopropan-2-yl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79257778
2-[(1-Ethyl-2,5-dioxopyrrolidin-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79257781
2-[(1-Methyl-2-oxopyrrolidin-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79257796
2-[[2-(2-Oxopyrrolidin-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79257884
2-[(1-Cyclopropyl-2,5-dioxopyrrolidin-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258451
2-[(2,5-Dioxo-1-propan-2-ylpyrrolidin-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258522
2-[(2,5-Dioxo-1-propylpyrrolidin-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258762

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-difluoropropanoyl-[(3R)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]amino]acetic acid?
The IUPAC name of 2-[2,2-difluoropropanoyl-[(3R)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]amino]acetic acid (CID 59492161) is 2-[2,2-difluoropropanoyl-[(3R)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]amino]acetic acid.
What is the SMILES notation for 2-[2,2-difluoropropanoyl-[(3R)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]amino]acetic acid?
The canonical SMILES for 2-[2,2-difluoropropanoyl-[(3R)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]amino]acetic acid is CC(F)(F)C(=O)N(CC(=O)O)[C@@H]1CCN(C(=O)C(F)(F)F)C1.
What is the InChIKey of 2-[2,2-difluoropropanoyl-[(3R)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]amino]acetic acid?
The InChIKey is DNJGAZNXUQJFMK-ZCFIWIBFSA-N. The full InChI is InChI=1S/C11H13F5N2O4/c1-10(12,13)8(21)18(5-7(19)20)6-2-3-17(4-6)9(22)11(14,15)16/h6H,2-5H2,1H3,(H,19,20)/t6-/m1/s1.
What are the key properties of 2-[2,2-difluoropropanoyl-[(3R)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]amino]acetic acid?
2-[2,2-difluoropropanoyl-[(3R)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]amino]acetic acid has a molecular weight of 332.23 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-difluoropropanoyl-[(3R)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]amino]acetic acid is sourced from PubChem (CID 59492161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).