2-methyl-3-oxo-3-[[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]propanoic acid

C11H15F3N2O4 — CID 122066329

IUPAC2-methyl-3-oxo-3-[[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]propanoic acid
SMILESCC(C(=O)O)C(=O)NC1CCCN(CC(F)(F)F)C1=O
InChIInChI=1S/C11H15F3N2O4/c1-6(10(19)20)8(17)15-7-3-2-4-16(9(7)18)5-11(12,13)14/h6-7H,2-5H2,1H3,(H,15,17)(H,19,20)
InChIKeyUMGUENJFDYNWRO-UHFFFAOYSA-N
MW296.25 g/mol
LogP0.38
Rot. Bonds4

About 2-methyl-3-oxo-3-[[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]propanoic acid

2-methyl-3-oxo-3-[[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]propanoic acid (PubChem CID 122066329) has the molecular formula C11H15F3N2O4 and a molecular weight of 296.25 g/mol. Its IUPAC name is 2-methyl-3-oxo-3-[[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-oxo-3-[[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]propanoic acid
PubChem CID122066329
Molecular FormulaC11H15F3N2O4
Molecular Weight296.25 g/mol
Exact Mass296.10
IUPAC Name2-methyl-3-oxo-3-[[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]propanoic acid
SMILESCC(C(=O)O)C(=O)NC1CCCN(CC(F)(F)F)C1=O
InChIInChI=1S/C11H15F3N2O4/c1-6(10(19)20)8(17)15-7-3-2-4-16(9(7)18)5-11(12,13)14/h6-7H,2-5H2,1H3,(H,15,17)(H,19,20)
InChIKeyUMGUENJFDYNWRO-UHFFFAOYSA-N
XLogP0.38
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
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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Related Compounds

3-[[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]-2-methyl-3-oxopropanoic acid
CID 122066411
3-amino-2-methyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-phenylpropanamide
CID 119784807
2-amino-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pentanamide;hydrochloride
CID 119324342
2-[2-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]phenyl]sulfanylpropanoic acid
CID 119185101
2-amino-2-(4-methylphenyl)-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide;hydrochloride
CID 120668477
1-[(3R)-3-methoxybutyl]-3-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 97212579
(3R)-3-(thian-4-ylamino)-1-(2,2,2-trifluoroethyl)piperidin-2-one
CID 97104581
N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-2-carboxamide
CID 119324335
N-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-1H-indazole-3-carboxamide
CID 126774373
3-(1-thiophen-3-ylpropan-2-ylamino)-1-(2,2,2-trifluoroethyl)piperidin-2-one
CID 75441549
2-methyl-3-oxo-3-[(2-oxopiperidin-3-yl)amino]propanoic acid
CID 114897426
4-(methylamino)-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]butanamide;hydrochloride
CID 119784798

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-3-[[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-oxo-3-[[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]propanoic acid (CID 122066329) is 2-methyl-3-oxo-3-[[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-oxo-3-[[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-oxo-3-[[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]propanoic acid is CC(C(=O)O)C(=O)NC1CCCN(CC(F)(F)F)C1=O.
What is the InChIKey of 2-methyl-3-oxo-3-[[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]propanoic acid?
The InChIKey is UMGUENJFDYNWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O4/c1-6(10(19)20)8(17)15-7-3-2-4-16(9(7)18)5-11(12,13)14/h6-7H,2-5H2,1H3,(H,15,17)(H,19,20).
What are the key properties of 2-methyl-3-oxo-3-[[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]propanoic acid?
2-methyl-3-oxo-3-[[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]propanoic acid has a molecular weight of 296.25 g/mol, XLogP of 0.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-3-[[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]propanoic acid is sourced from PubChem (CID 122066329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).