4-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobutanoic acid

C13H22F3NO4 — CID 103497752

IUPAC4-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobutanoic acid
SMILESCCOCCCN(CC(F)(F)F)C(=O)C(C)C(C)C(=O)O
InChIInChI=1S/C13H22F3NO4/c1-4-21-7-5-6-17(8-13(14,15)16)11(18)9(2)10(3)12(19)20/h9-10H,4-8H2,1-3H3,(H,19,20)
InChIKeySZDZZAVQPFXXMU-UHFFFAOYSA-N
MW313.32 g/mol
LogP2.16
Rot. Bonds9

About 4-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobutanoic acid

4-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobutanoic acid (PubChem CID 103497752) has the molecular formula C13H22F3NO4 and a molecular weight of 313.32 g/mol. Its IUPAC name is 4-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobutanoic acid
PubChem CID103497752
Molecular FormulaC13H22F3NO4
Molecular Weight313.32 g/mol
Exact Mass313.15
IUPAC Name4-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobutanoic acid
SMILESCCOCCCN(CC(F)(F)F)C(=O)C(C)C(C)C(=O)O
InChIInChI=1S/C13H22F3NO4/c1-4-21-7-5-6-17(8-13(14,15)16)11(18)9(2)10(3)12(19)20/h9-10H,4-8H2,1-3H3,(H,19,20)
InChIKeySZDZZAVQPFXXMU-UHFFFAOYSA-N
XLogP2.16
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-Ethoxycarbonyl-4-(trifluoromethyl)pyrrolidine-1-carboxylic acid
CID 89462423
4-[Methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoic acid
CID 43359982
4-[3-Ethoxypropyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid
CID 54875525
4-[2-Methylpropyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid
CID 54875573
4-[(3-Methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid
CID 54875961
Ethyl 4-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-4-oxobutanoate
CID 60795003
1-(4-Ethoxy-4-oxobutanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709592
4-Methyl-1-[3-(2,2,2-trifluoroethoxy)propanoyl]pyrrolidine-3-carboxylic acid
CID 63721699
Ethyl 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate
CID 64327506
4-[3-Ethoxypropyl(2,2,2-trifluoroethyl)amino]-2,2-dimethyl-4-oxobutanoic acid
CID 65302271
2,2-Dimethyl-4-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid
CID 65302322
4-[(3-Methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-2,2-dimethyl-4-oxobutanoic acid
CID 65302713

Frequently Asked Questions

What is the IUPAC name of 4-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobutanoic acid (CID 103497752) is 4-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobutanoic acid is CCOCCCN(CC(F)(F)F)C(=O)C(C)C(C)C(=O)O.
What is the InChIKey of 4-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobutanoic acid?
The InChIKey is SZDZZAVQPFXXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO4/c1-4-21-7-5-6-17(8-13(14,15)16)11(18)9(2)10(3)12(19)20/h9-10H,4-8H2,1-3H3,(H,19,20).
What are the key properties of 4-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobutanoic acid?
4-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobutanoic acid has a molecular weight of 313.32 g/mol, XLogP of 2.16, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 103497752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).