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

C9H10F6N2O3 — CID 167327418

IUPAC(3S)-3-amino-4-(3,3,4,4,5,5-hexafluoropiperidin-1-yl)-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)N1CC(F)(F)C(F)(F)C(F)(F)C1
InChIInChI=1S/C9H10F6N2O3/c10-7(11)2-17(3-8(12,13)9(7,14)15)6(20)4(16)1-5(18)19/h4H,1-3,16H2,(H,18,19)/t4-/m0/s1
InChIKeyKPSYEVIDQUTXMG-BYPYZUCNSA-N
MW308.18 g/mol
LogP0.54
Rot. Bonds3

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

(3S)-3-amino-4-(3,3,4,4,5,5-hexafluoropiperidin-1-yl)-4-oxobutanoic acid (PubChem CID 167327418) has the molecular formula C9H10F6N2O3 and a molecular weight of 308.18 g/mol. Its IUPAC name is (3S)-3-amino-4-(3,3,4,4,5,5-hexafluoropiperidin-1-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-(3,3,4,4,5,5-hexafluoropiperidin-1-yl)-4-oxobutanoic acid
PubChem CID167327418
Molecular FormulaC9H10F6N2O3
Molecular Weight308.18 g/mol
Exact Mass308.06
IUPAC Name(3S)-3-amino-4-(3,3,4,4,5,5-hexafluoropiperidin-1-yl)-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)N1CC(F)(F)C(F)(F)C(F)(F)C1
InChIInChI=1S/C9H10F6N2O3/c10-7(11)2-17(3-8(12,13)9(7,14)15)6(20)4(16)1-5(18)19/h4H,1-3,16H2,(H,18,19)/t4-/m0/s1
InChIKeyKPSYEVIDQUTXMG-BYPYZUCNSA-N
XLogP0.54
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 50.54
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

(1-Cyclopentyl-3-oxo-2-piperazinyl)acetic acid
CID 2996978
2-[(2S,5S)-4-methyl-6-oxo-5-[[(2,2,2-trifluoroacetyl)amino]methyl]piperazin-2-yl]acetic acid
CID 59445956
(3S)-3-amino-4-oxo-4-pyrrolidin-1-ylbutanoic acid;2,2,2-trifluoroacetic acid
CID 69908140
2,4-Diamino-1-piperidin-1-ylbutan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 88046716
Dab-Pip Bis-TFA salt
CID 88047293
2-[1-Ethyl-4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]piperazin-2-yl]acetic acid
CID 88722049
4-(3,3,4,4,5,5-Hexafluoropiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 156692214
(3S)-4-(4,4-difluoropiperidin-1-yl)-3-(methylamino)-4-oxobutanoic acid
CID 167327428
(3S)-3-amino-4-oxo-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butanoic acid
CID 167327440
(3S)-4-(3,3-difluoropiperidin-1-yl)-3-(methylamino)-4-oxobutanoic acid
CID 167327445
(3S)-4-(3,3,4,4,5,5-hexafluoropiperidin-1-yl)-3-(methylamino)-4-oxobutanoic acid
CID 167327462
4-(3,3-Difluoropiperidin-1-yl)-3-(methylamino)-4-oxobutanoic acid
CID 169726002

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-(3,3,4,4,5,5-hexafluoropiperidin-1-yl)-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-(3,3,4,4,5,5-hexafluoropiperidin-1-yl)-4-oxobutanoic acid (CID 167327418) is (3S)-3-amino-4-(3,3,4,4,5,5-hexafluoropiperidin-1-yl)-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-(3,3,4,4,5,5-hexafluoropiperidin-1-yl)-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-(3,3,4,4,5,5-hexafluoropiperidin-1-yl)-4-oxobutanoic acid is N[C@@H](CC(=O)O)C(=O)N1CC(F)(F)C(F)(F)C(F)(F)C1.
What is the InChIKey of (3S)-3-amino-4-(3,3,4,4,5,5-hexafluoropiperidin-1-yl)-4-oxobutanoic acid?
The InChIKey is KPSYEVIDQUTXMG-BYPYZUCNSA-N. The full InChI is InChI=1S/C9H10F6N2O3/c10-7(11)2-17(3-8(12,13)9(7,14)15)6(20)4(16)1-5(18)19/h4H,1-3,16H2,(H,18,19)/t4-/m0/s1.
What are the key properties of (3S)-3-amino-4-(3,3,4,4,5,5-hexafluoropiperidin-1-yl)-4-oxobutanoic acid?
(3S)-3-amino-4-(3,3,4,4,5,5-hexafluoropiperidin-1-yl)-4-oxobutanoic acid has a molecular weight of 308.18 g/mol, XLogP of 0.54, 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-(3,3,4,4,5,5-hexafluoropiperidin-1-yl)-4-oxobutanoic acid is sourced from PubChem (CID 167327418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).