(2R)-2-[methyl-[(3R,6S)-2-oxo-6-(trifluoromethyl)piperidine-3-carbonyl]amino]propanoic acid

C11H15F3N2O4 — CID 124781074

IUPAC(2R)-2-[methyl-[(3R,6S)-2-oxo-6-(trifluoromethyl)piperidine-3-carbonyl]amino]propanoic acid
SMILESC[C@H](C(=O)O)N(C)C(=O)[C@@H]1CC[C@@H](C(F)(F)F)NC1=O
InChIInChI=1S/C11H15F3N2O4/c1-5(10(19)20)16(2)9(18)6-3-4-7(11(12,13)14)15-8(6)17/h5-7H,3-4H2,1-2H3,(H,15,17)(H,19,20)/t5-,6-,7+/m1/s1
InChIKeyZSAZRTUBCICENF-QYNIQEEDSA-N
MW296.25 g/mol
LogP0.38
Rot. Bonds3

About (2R)-2-[methyl-[(3R,6S)-2-oxo-6-(trifluoromethyl)piperidine-3-carbonyl]amino]propanoic acid

(2R)-2-[methyl-[(3R,6S)-2-oxo-6-(trifluoromethyl)piperidine-3-carbonyl]amino]propanoic acid (PubChem CID 124781074) has the molecular formula C11H15F3N2O4 and a molecular weight of 296.25 g/mol. Its IUPAC name is (2R)-2-[methyl-[(3R,6S)-2-oxo-6-(trifluoromethyl)piperidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[methyl-[(3R,6S)-2-oxo-6-(trifluoromethyl)piperidine-3-carbonyl]amino]propanoic acid
PubChem CID124781074
Molecular FormulaC11H15F3N2O4
Molecular Weight296.25 g/mol
Exact Mass296.10
IUPAC Name(2R)-2-[methyl-[(3R,6S)-2-oxo-6-(trifluoromethyl)piperidine-3-carbonyl]amino]propanoic acid
SMILESC[C@H](C(=O)O)N(C)C(=O)[C@@H]1CC[C@@H](C(F)(F)F)NC1=O
InChIInChI=1S/C11H15F3N2O4/c1-5(10(19)20)16(2)9(18)6-3-4-7(11(12,13)14)15-8(6)17/h5-7H,3-4H2,1-2H3,(H,15,17)(H,19,20)/t5-,6-,7+/m1/s1
InChIKeyZSAZRTUBCICENF-QYNIQEEDSA-N
XLogP0.38
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[methyl-[(3R,6S)-2-oxo-6-(trifluoromethyl)piperidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[methyl-[(3R,6S)-2-oxo-6-(trifluoromethyl)piperidine-3-carbonyl]amino]propanoic acid (CID 124781074) is (2R)-2-[methyl-[(3R,6S)-2-oxo-6-(trifluoromethyl)piperidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[methyl-[(3R,6S)-2-oxo-6-(trifluoromethyl)piperidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[methyl-[(3R,6S)-2-oxo-6-(trifluoromethyl)piperidine-3-carbonyl]amino]propanoic acid is C[C@H](C(=O)O)N(C)C(=O)[C@@H]1CC[C@@H](C(F)(F)F)NC1=O.
What is the InChIKey of (2R)-2-[methyl-[(3R,6S)-2-oxo-6-(trifluoromethyl)piperidine-3-carbonyl]amino]propanoic acid?
The InChIKey is ZSAZRTUBCICENF-QYNIQEEDSA-N. The full InChI is InChI=1S/C11H15F3N2O4/c1-5(10(19)20)16(2)9(18)6-3-4-7(11(12,13)14)15-8(6)17/h5-7H,3-4H2,1-2H3,(H,15,17)(H,19,20)/t5-,6-,7+/m1/s1.
What are the key properties of (2R)-2-[methyl-[(3R,6S)-2-oxo-6-(trifluoromethyl)piperidine-3-carbonyl]amino]propanoic acid?
(2R)-2-[methyl-[(3R,6S)-2-oxo-6-(trifluoromethyl)piperidine-3-carbonyl]amino]propanoic acid has a molecular weight of 296.25 g/mol, XLogP of 0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[methyl-[(3R,6S)-2-oxo-6-(trifluoromethyl)piperidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 124781074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).