(3S)-4-(3,3,4,4,5,5-hexafluoropiperidin-1-yl)-3-(methylamino)-4-oxobutanoic acid

C10H12F6N2O3 — CID 167327462

IUPAC(3S)-4-(3,3,4,4,5,5-hexafluoropiperidin-1-yl)-3-(methylamino)-4-oxobutanoic acid
SMILESCN[C@@H](CC(=O)O)C(=O)N1CC(F)(F)C(F)(F)C(F)(F)C1
InChIInChI=1S/C10H12F6N2O3/c1-17-5(2-6(19)20)7(21)18-3-8(11,12)10(15,16)9(13,14)4-18/h5,17H,2-4H2,1H3,(H,19,20)/t5-/m0/s1
InChIKeyUGGBVZYDUUIXGW-YFKPBYRVSA-N
MW322.21 g/mol
LogP0.80
Rot. Bonds4

About (3S)-4-(3,3,4,4,5,5-hexafluoropiperidin-1-yl)-3-(methylamino)-4-oxobutanoic acid

(3S)-4-(3,3,4,4,5,5-hexafluoropiperidin-1-yl)-3-(methylamino)-4-oxobutanoic acid (PubChem CID 167327462) has the molecular formula C10H12F6N2O3 and a molecular weight of 322.21 g/mol. Its IUPAC name is (3S)-4-(3,3,4,4,5,5-hexafluoropiperidin-1-yl)-3-(methylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-(3,3,4,4,5,5-hexafluoropiperidin-1-yl)-3-(methylamino)-4-oxobutanoic acid
PubChem CID167327462
Molecular FormulaC10H12F6N2O3
Molecular Weight322.21 g/mol
Exact Mass322.08
IUPAC Name(3S)-4-(3,3,4,4,5,5-hexafluoropiperidin-1-yl)-3-(methylamino)-4-oxobutanoic acid
SMILESCN[C@@H](CC(=O)O)C(=O)N1CC(F)(F)C(F)(F)C(F)(F)C1
InChIInChI=1S/C10H12F6N2O3/c1-17-5(2-6(19)20)7(21)18-3-8(11,12)10(15,16)9(13,14)4-18/h5,17H,2-4H2,1H3,(H,19,20)/t5-/m0/s1
InChIKeyUGGBVZYDUUIXGW-YFKPBYRVSA-N
XLogP0.80
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 50.80
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)-4-(3,3,4,4,5,5-hexafluoropiperidin-1-yl)-3-(methylamino)-4-oxobutanoic acid?
The IUPAC name of (3S)-4-(3,3,4,4,5,5-hexafluoropiperidin-1-yl)-3-(methylamino)-4-oxobutanoic acid (CID 167327462) is (3S)-4-(3,3,4,4,5,5-hexafluoropiperidin-1-yl)-3-(methylamino)-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-(3,3,4,4,5,5-hexafluoropiperidin-1-yl)-3-(methylamino)-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-(3,3,4,4,5,5-hexafluoropiperidin-1-yl)-3-(methylamino)-4-oxobutanoic acid is CN[C@@H](CC(=O)O)C(=O)N1CC(F)(F)C(F)(F)C(F)(F)C1.
What is the InChIKey of (3S)-4-(3,3,4,4,5,5-hexafluoropiperidin-1-yl)-3-(methylamino)-4-oxobutanoic acid?
The InChIKey is UGGBVZYDUUIXGW-YFKPBYRVSA-N. The full InChI is InChI=1S/C10H12F6N2O3/c1-17-5(2-6(19)20)7(21)18-3-8(11,12)10(15,16)9(13,14)4-18/h5,17H,2-4H2,1H3,(H,19,20)/t5-/m0/s1.
What are the key properties of (3S)-4-(3,3,4,4,5,5-hexafluoropiperidin-1-yl)-3-(methylamino)-4-oxobutanoic acid?
(3S)-4-(3,3,4,4,5,5-hexafluoropiperidin-1-yl)-3-(methylamino)-4-oxobutanoic acid has a molecular weight of 322.21 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(3,3,4,4,5,5-hexafluoropiperidin-1-yl)-3-(methylamino)-4-oxobutanoic acid is sourced from PubChem (CID 167327462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).