[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-oxo-3-(2,2,2-trifluoroethylamino)propanoate

C11H15F3N2O4 — CID 97347699

IUPAC[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-oxo-3-(2,2,2-trifluoroethylamino)propanoate
SMILESC[C@@H](OC(=O)CC(=O)NCC(F)(F)F)C(=O)NC1CC1
InChIInChI=1S/C11H15F3N2O4/c1-6(10(19)16-7-2-3-7)20-9(18)4-8(17)15-5-11(12,13)14/h6-7H,2-5H2,1H3,(H,15,17)(H,16,19)/t6-/m1/s1
InChIKeyPBAUDSNPAJUPLA-ZCFIWIBFSA-N
MW296.25 g/mol
LogP0.27
Rot. Bonds6

About [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-oxo-3-(2,2,2-trifluoroethylamino)propanoate

[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-oxo-3-(2,2,2-trifluoroethylamino)propanoate (PubChem CID 97347699) has the molecular formula C11H15F3N2O4 and a molecular weight of 296.25 g/mol. Its IUPAC name is [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-oxo-3-(2,2,2-trifluoroethylamino)propanoate.

Molecular Properties

Compound Name[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-oxo-3-(2,2,2-trifluoroethylamino)propanoate
PubChem CID97347699
Molecular FormulaC11H15F3N2O4
Molecular Weight296.25 g/mol
Exact Mass296.10
IUPAC Name[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-oxo-3-(2,2,2-trifluoroethylamino)propanoate
SMILESC[C@@H](OC(=O)CC(=O)NCC(F)(F)F)C(=O)NC1CC1
InChIInChI=1S/C11H15F3N2O4/c1-6(10(19)16-7-2-3-7)20-9(18)4-8(17)15-5-11(12,13)14/h6-7H,2-5H2,1H3,(H,15,17)(H,16,19)/t6-/m1/s1
InChIKeyPBAUDSNPAJUPLA-ZCFIWIBFSA-N
XLogP0.27
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-N-(2,2,2-trifluoroethyl)propanamide
CID 115574953
[1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[(4-bromobenzoyl)amino]acetate
CID 46789755
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[(4-methoxybenzoyl)amino]acetate
CID 8788329
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate
CID 7812585
N-cyclopropyl-2-[methyl(2,2,2-trifluoroethylcarbamoyl)amino]acetamide
CID 113230182
2-[[(1R)-1-cyclopentylethyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 81388594
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate
CID 7813293
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7764352
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(4-tert-butylphenyl)propanoate
CID 8506853
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[(4-chloropyridine-2-carbonyl)amino]acetate
CID 8854029
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-phenoxyacetate
CID 7697256
2-[[(1R)-1-cycloheptylethyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 81393575

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-oxo-3-(2,2,2-trifluoroethylamino)propanoate?
The IUPAC name of [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-oxo-3-(2,2,2-trifluoroethylamino)propanoate (CID 97347699) is [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-oxo-3-(2,2,2-trifluoroethylamino)propanoate.
What is the SMILES notation for [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-oxo-3-(2,2,2-trifluoroethylamino)propanoate?
The canonical SMILES for [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-oxo-3-(2,2,2-trifluoroethylamino)propanoate is C[C@@H](OC(=O)CC(=O)NCC(F)(F)F)C(=O)NC1CC1.
What is the InChIKey of [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-oxo-3-(2,2,2-trifluoroethylamino)propanoate?
The InChIKey is PBAUDSNPAJUPLA-ZCFIWIBFSA-N. The full InChI is InChI=1S/C11H15F3N2O4/c1-6(10(19)16-7-2-3-7)20-9(18)4-8(17)15-5-11(12,13)14/h6-7H,2-5H2,1H3,(H,15,17)(H,16,19)/t6-/m1/s1.
What are the key properties of [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-oxo-3-(2,2,2-trifluoroethylamino)propanoate?
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-oxo-3-(2,2,2-trifluoroethylamino)propanoate has a molecular weight of 296.25 g/mol, XLogP of 0.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-oxo-3-(2,2,2-trifluoroethylamino)propanoate is sourced from PubChem (CID 97347699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).