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

C9H12F4N2O3 — CID 167327463

IUPAC(3S)-3-(methylamino)-4-oxo-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butanoic acid
SMILESCN[C@@H](CC(=O)O)C(=O)N1CC(F)(F)C(F)(F)C1
InChIInChI=1S/C9H12F4N2O3/c1-14-5(2-6(16)17)7(18)15-3-8(10,11)9(12,13)4-15/h5,14H,2-4H2,1H3,(H,16,17)/t5-/m0/s1
InChIKeyHNMHDRGMYYBVOU-YFKPBYRVSA-N
MW272.20 g/mol
LogP0.16
Rot. Bonds4

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

(3S)-3-(methylamino)-4-oxo-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butanoic acid (PubChem CID 167327463) has the molecular formula C9H12F4N2O3 and a molecular weight of 272.20 g/mol. Its IUPAC name is (3S)-3-(methylamino)-4-oxo-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butanoic acid.

Molecular Properties

Compound Name(3S)-3-(methylamino)-4-oxo-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butanoic acid
PubChem CID167327463
Molecular FormulaC9H12F4N2O3
Molecular Weight272.20 g/mol
Exact Mass272.08
IUPAC Name(3S)-3-(methylamino)-4-oxo-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butanoic acid
SMILESCN[C@@H](CC(=O)O)C(=O)N1CC(F)(F)C(F)(F)C1
InChIInChI=1S/C9H12F4N2O3/c1-14-5(2-6(16)17)7(18)15-3-8(10,11)9(12,13)4-15/h5,14H,2-4H2,1H3,(H,16,17)/t5-/m0/s1
InChIKeyHNMHDRGMYYBVOU-YFKPBYRVSA-N
XLogP0.16
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.20
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(methylamino)-4-oxo-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butanoic acid?
The IUPAC name of (3S)-3-(methylamino)-4-oxo-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butanoic acid (CID 167327463) is (3S)-3-(methylamino)-4-oxo-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butanoic acid.
What is the SMILES notation for (3S)-3-(methylamino)-4-oxo-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butanoic acid?
The canonical SMILES for (3S)-3-(methylamino)-4-oxo-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butanoic acid is CN[C@@H](CC(=O)O)C(=O)N1CC(F)(F)C(F)(F)C1.
What is the InChIKey of (3S)-3-(methylamino)-4-oxo-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butanoic acid?
The InChIKey is HNMHDRGMYYBVOU-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H12F4N2O3/c1-14-5(2-6(16)17)7(18)15-3-8(10,11)9(12,13)4-15/h5,14H,2-4H2,1H3,(H,16,17)/t5-/m0/s1.
What are the key properties of (3S)-3-(methylamino)-4-oxo-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butanoic acid?
(3S)-3-(methylamino)-4-oxo-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butanoic acid has a molecular weight of 272.20 g/mol, XLogP of 0.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(methylamino)-4-oxo-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butanoic acid is sourced from PubChem (CID 167327463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).