3-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid

C9H12F3NO5 — CID 55049303

IUPAC3-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid
SMILESCOC(=O)CCN(CC(F)(F)F)C(=O)CC(=O)O
InChIInChI=1S/C9H12F3NO5/c1-18-8(17)2-3-13(5-9(10,11)12)6(14)4-7(15)16/h2-5H2,1H3,(H,15,16)
InChIKeyKNUCXCJKGVEUOX-UHFFFAOYSA-N
MW271.19 g/mol
LogP0.42
Rot. Bonds6

About 3-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid

3-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid (PubChem CID 55049303) has the molecular formula C9H12F3NO5 and a molecular weight of 271.19 g/mol. Its IUPAC name is 3-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid
PubChem CID55049303
Molecular FormulaC9H12F3NO5
Molecular Weight271.19 g/mol
Exact Mass271.07
IUPAC Name3-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid
SMILESCOC(=O)CCN(CC(F)(F)F)C(=O)CC(=O)O
InChIInChI=1S/C9H12F3NO5/c1-18-8(17)2-3-13(5-9(10,11)12)6(14)4-7(15)16/h2-5H2,1H3,(H,15,16)
InChIKeyKNUCXCJKGVEUOX-UHFFFAOYSA-N
XLogP0.42
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.19
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[butanoyl(2,2,2-trifluoroethyl)amino]propanoate
CID 60794156
4-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992609
methyl 3-[(4-amino-3-methoxybutanoyl)-(2,2,2-trifluoroethyl)amino]propanoate
CID 103155182
methyl 3-[cyclopropanecarbonyl(2,2,2-trifluoroethyl)amino]propanoate
CID 60794433
methyl 3-[2-chloropropanoyl(2,2,2-trifluoroethyl)amino]propanoate
CID 54875687
methyl 3-[[2-[1-(aminomethyl)cyclobutyl]acetyl]-(2,2,2-trifluoroethyl)amino]propanoate
CID 81172635
methyl 3-[ethyl(3,3,3-trifluoropropanoyl)amino]propanoate
CID 61010157
3-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid
CID 62230601
methyl 3-[piperidine-2-carbonyl(2,2,2-trifluoroethyl)amino]propanoate
CID 60947149
methyl 3-[[(2S)-2-amino-3-methylpentanoyl]-(2,2,2-trifluoroethyl)amino]propanoate
CID 61172693
methyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]-(2,2,2-trifluoroethyl)amino]propanoate
CID 61164154
methyl 3-[(4-methylpiperidine-4-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate
CID 63122134

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid?
The IUPAC name of 3-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid (CID 55049303) is 3-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid?
The canonical SMILES for 3-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid is COC(=O)CCN(CC(F)(F)F)C(=O)CC(=O)O.
What is the InChIKey of 3-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid?
The InChIKey is KNUCXCJKGVEUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO5/c1-18-8(17)2-3-13(5-9(10,11)12)6(14)4-7(15)16/h2-5H2,1H3,(H,15,16).
What are the key properties of 3-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid?
3-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid has a molecular weight of 271.19 g/mol, XLogP of 0.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid is sourced from PubChem (CID 55049303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).