1-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)-methylamino]cyclopropane-1-carboxylic acid

C11H16F3NO4 — CID 145202564

IUPAC1-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)-methylamino]cyclopropane-1-carboxylic acid
SMILESCCOC(=O)CC(N(C)C1(C(=O)O)CC1)C(F)(F)F
InChIInChI=1S/C11H16F3NO4/c1-3-19-8(16)6-7(11(12,13)14)15(2)10(4-5-10)9(17)18/h7H,3-6H2,1-2H3,(H,17,18)
InChIKeyDPUFHOMLNBCKNT-UHFFFAOYSA-N
MW283.25 g/mol
LogP1.42
Rot. Bonds6

About 1-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)-methylamino]cyclopropane-1-carboxylic acid

1-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)-methylamino]cyclopropane-1-carboxylic acid (PubChem CID 145202564) has the molecular formula C11H16F3NO4 and a molecular weight of 283.25 g/mol. Its IUPAC name is 1-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)-methylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)-methylamino]cyclopropane-1-carboxylic acid
PubChem CID145202564
Molecular FormulaC11H16F3NO4
Molecular Weight283.25 g/mol
Exact Mass283.10
IUPAC Name1-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)-methylamino]cyclopropane-1-carboxylic acid
SMILESCCOC(=O)CC(N(C)C1(C(=O)O)CC1)C(F)(F)F
InChIInChI=1S/C11H16F3NO4/c1-3-19-8(16)6-7(11(12,13)14)15(2)10(4-5-10)9(17)18/h7H,3-6H2,1-2H3,(H,17,18)
InChIKeyDPUFHOMLNBCKNT-UHFFFAOYSA-N
XLogP1.42
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)-methylamino]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

1-[4-Acetyloxybutyl(dimethyl)azaniumyl]-2,2,3,3-tetrafluorocyclopropane-1-carboxylate
CID 87150611
(2S)-2-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)-methylamino]propanoic acid
CID 134423881
1-[Methyl-(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]cyclopropane-1-carboxylic acid
CID 145202543
1S-carboxyethyl-N(Me)bAla(3-CF3)-OEt.1S-carboxyethyl-N(Me)bAla(3-CF3)-ol
CID 158514842
2-Methyl-2-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid
CID 55123598
3-[Cyclopropyl(2-methoxyethyl)amino]-4,4,4-trifluorobutanoic acid
CID 55147674
2-[Methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid
CID 61818916
2-[Methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]butanoic acid
CID 61818917
2-[Methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid
CID 62639785
2-[Ethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]-2-methylpropanoic acid
CID 62821486
3-[Ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid
CID 62826374
3-[Bis(2-methoxyethyl)amino]-4,4,4-trifluorobutanoic acid
CID 63073159

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)-methylamino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)-methylamino]cyclopropane-1-carboxylic acid (CID 145202564) is 1-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)-methylamino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)-methylamino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)-methylamino]cyclopropane-1-carboxylic acid is CCOC(=O)CC(N(C)C1(C(=O)O)CC1)C(F)(F)F.
What is the InChIKey of 1-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)-methylamino]cyclopropane-1-carboxylic acid?
The InChIKey is DPUFHOMLNBCKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO4/c1-3-19-8(16)6-7(11(12,13)14)15(2)10(4-5-10)9(17)18/h7H,3-6H2,1-2H3,(H,17,18).
What are the key properties of 1-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)-methylamino]cyclopropane-1-carboxylic acid?
1-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)-methylamino]cyclopropane-1-carboxylic acid has a molecular weight of 283.25 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)-methylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 145202564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).