(3S)-3-amino-4-oxo-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butanoic acid

C8H10F4N2O3 — CID 167327440

IUPAC(3S)-3-amino-4-oxo-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)N1CC(F)(F)C(F)(F)C1
InChIInChI=1S/C8H10F4N2O3/c9-7(10)2-14(3-8(7,11)12)6(17)4(13)1-5(15)16/h4H,1-3,13H2,(H,15,16)/t4-/m0/s1
InChIKeyGCBBHHPFURYRJD-BYPYZUCNSA-N
MW258.17 g/mol
LogP-0.10
Rot. Bonds3

About (3S)-3-amino-4-oxo-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butanoic acid

(3S)-3-amino-4-oxo-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butanoic acid (PubChem CID 167327440) has the molecular formula C8H10F4N2O3 and a molecular weight of 258.17 g/mol. Its IUPAC name is (3S)-3-amino-4-oxo-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-oxo-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butanoic acid
PubChem CID167327440
Molecular FormulaC8H10F4N2O3
Molecular Weight258.17 g/mol
Exact Mass258.06
IUPAC Name(3S)-3-amino-4-oxo-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)N1CC(F)(F)C(F)(F)C1
InChIInChI=1S/C8H10F4N2O3/c9-7(10)2-14(3-8(7,11)12)6(17)4(13)1-5(15)16/h4H,1-3,13H2,(H,15,16)/t4-/m0/s1
InChIKeyGCBBHHPFURYRJD-BYPYZUCNSA-N
XLogP-0.10
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.17
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

Asp-boroPro
CID 57689726
(S)-3-amino-4-oxo-4-(pyrrolidin-1-yl)butanoic acid
CID 11206225
(3S)-3-amino-4-oxo-4-pyrrolidin-1-ylbutanamide;2,2,2-trifluoroacetic acid
CID 69908123
(3S)-3-amino-4-oxo-4-pyrrolidin-1-ylbutanoic acid;2,2,2-trifluoroacetic acid
CID 69908140
(2,2,2-trifluoroacetyl) (3S)-3-amino-4-oxo-4-pyrrolidin-1-ylbutanoate
CID 88046900
4-[[2-[(2-Amino-4,4,4-trifluoro-3-oxobutyl)amino]-4,4,4-trifluoro-3-oxobutyl]amino]-4-oxobutanoic acid
CID 91020951
(3S)-3-amino-4-(3,3,4,4,5,5-hexafluoropiperidin-1-yl)-4-oxobutanoic acid
CID 167327418
(3S)-3-(methylamino)-4-oxo-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butanoic acid
CID 167327463
(2S)-2-amino-4-(3,3-difluoropyrrolidin-1-yl)-4-oxobutanoic acid
CID 176706834
1-[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrrolidine-3-carboxylic acid
CID 55150448
1-[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708740
1-(2-Aminobutanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709063

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-oxo-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butanoic acid?
The IUPAC name of (3S)-3-amino-4-oxo-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butanoic acid (CID 167327440) is (3S)-3-amino-4-oxo-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butanoic acid.
What is the SMILES notation for (3S)-3-amino-4-oxo-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butanoic acid?
The canonical SMILES for (3S)-3-amino-4-oxo-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butanoic acid is N[C@@H](CC(=O)O)C(=O)N1CC(F)(F)C(F)(F)C1.
What is the InChIKey of (3S)-3-amino-4-oxo-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butanoic acid?
The InChIKey is GCBBHHPFURYRJD-BYPYZUCNSA-N. The full InChI is InChI=1S/C8H10F4N2O3/c9-7(10)2-14(3-8(7,11)12)6(17)4(13)1-5(15)16/h4H,1-3,13H2,(H,15,16)/t4-/m0/s1.
What are the key properties of (3S)-3-amino-4-oxo-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butanoic acid?
(3S)-3-amino-4-oxo-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butanoic acid has a molecular weight of 258.17 g/mol, XLogP of -0.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-oxo-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butanoic acid is sourced from PubChem (CID 167327440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).