4-[[2,2-difluoroethyl(2-methoxyethyl)carbamoyl]amino]butanoic acid

C10H18F2N2O4 — CID 122021248

IUPAC4-[[2,2-difluoroethyl(2-methoxyethyl)carbamoyl]amino]butanoic acid
SMILESCOCCN(CC(F)F)C(=O)NCCCC(=O)O
InChIInChI=1S/C10H18F2N2O4/c1-18-6-5-14(7-8(11)12)10(17)13-4-2-3-9(15)16/h8H,2-7H2,1H3,(H,13,17)(H,15,16)
InChIKeyBGIVDNFFNGVCLZ-UHFFFAOYSA-N
MW268.26 g/mol
LogP0.77
Rot. Bonds9

About 4-[[2,2-difluoroethyl(2-methoxyethyl)carbamoyl]amino]butanoic acid

4-[[2,2-difluoroethyl(2-methoxyethyl)carbamoyl]amino]butanoic acid (PubChem CID 122021248) has the molecular formula C10H18F2N2O4 and a molecular weight of 268.26 g/mol. Its IUPAC name is 4-[[2,2-difluoroethyl(2-methoxyethyl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2,2-difluoroethyl(2-methoxyethyl)carbamoyl]amino]butanoic acid
PubChem CID122021248
Molecular FormulaC10H18F2N2O4
Molecular Weight268.26 g/mol
Exact Mass268.12
IUPAC Name4-[[2,2-difluoroethyl(2-methoxyethyl)carbamoyl]amino]butanoic acid
SMILESCOCCN(CC(F)F)C(=O)NCCCC(=O)O
InChIInChI=1S/C10H18F2N2O4/c1-18-6-5-14(7-8(11)12)10(17)13-4-2-3-9(15)16/h8H,2-7H2,1H3,(H,13,17)(H,15,16)
InChIKeyBGIVDNFFNGVCLZ-UHFFFAOYSA-N
XLogP0.77
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2-Aminoethoxy)ethylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
CID 87662152
4-[[Ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 55009606
4-[[Propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 55009762
4-[[Propyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 55010141
4-[Propan-2-yl(3,3,3-trifluoropropylcarbamoyl)amino]butanoic acid
CID 55175535
1-(2-Methoxyethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55226701
4-[Methyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]butanoic acid
CID 55260125
4-[[Methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 61204007
4-[Methyl(3,3,3-trifluoropropylcarbamoyl)amino]butanoic acid
CID 63227731
1-(2-Ethoxyethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708369
1-(1-Methoxypropan-2-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709793
4-Oxo-4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid
CID 63826739

Frequently Asked Questions

What is the IUPAC name of 4-[[2,2-difluoroethyl(2-methoxyethyl)carbamoyl]amino]butanoic acid?
The IUPAC name of 4-[[2,2-difluoroethyl(2-methoxyethyl)carbamoyl]amino]butanoic acid (CID 122021248) is 4-[[2,2-difluoroethyl(2-methoxyethyl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2,2-difluoroethyl(2-methoxyethyl)carbamoyl]amino]butanoic acid?
The canonical SMILES for 4-[[2,2-difluoroethyl(2-methoxyethyl)carbamoyl]amino]butanoic acid is COCCN(CC(F)F)C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[2,2-difluoroethyl(2-methoxyethyl)carbamoyl]amino]butanoic acid?
The InChIKey is BGIVDNFFNGVCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F2N2O4/c1-18-6-5-14(7-8(11)12)10(17)13-4-2-3-9(15)16/h8H,2-7H2,1H3,(H,13,17)(H,15,16).
What are the key properties of 4-[[2,2-difluoroethyl(2-methoxyethyl)carbamoyl]amino]butanoic acid?
4-[[2,2-difluoroethyl(2-methoxyethyl)carbamoyl]amino]butanoic acid has a molecular weight of 268.26 g/mol, XLogP of 0.77, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,2-difluoroethyl(2-methoxyethyl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 122021248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).