3-methyl-3-(2,2,3,3-tetrafluoropropylcarbamoylamino)butanoic acid

C9H14F4N2O3 — CID 106294878

IUPAC3-methyl-3-(2,2,3,3-tetrafluoropropylcarbamoylamino)butanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)NCC(F)(F)C(F)F
InChIInChI=1S/C9H14F4N2O3/c1-8(2,3-5(16)17)15-7(18)14-4-9(12,13)6(10)11/h6H,3-4H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyOGAPLTICVJSHCD-UHFFFAOYSA-N
MW274.21 g/mol
LogP1.44
Rot. Bonds6

About 3-methyl-3-(2,2,3,3-tetrafluoropropylcarbamoylamino)butanoic acid

3-methyl-3-(2,2,3,3-tetrafluoropropylcarbamoylamino)butanoic acid (PubChem CID 106294878) has the molecular formula C9H14F4N2O3 and a molecular weight of 274.21 g/mol. Its IUPAC name is 3-methyl-3-(2,2,3,3-tetrafluoropropylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-3-(2,2,3,3-tetrafluoropropylcarbamoylamino)butanoic acid
PubChem CID106294878
Molecular FormulaC9H14F4N2O3
Molecular Weight274.21 g/mol
Exact Mass274.09
IUPAC Name3-methyl-3-(2,2,3,3-tetrafluoropropylcarbamoylamino)butanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)NCC(F)(F)C(F)F
InChIInChI=1S/C9H14F4N2O3/c1-8(2,3-5(16)17)15-7(18)14-4-9(12,13)6(10)11/h6H,3-4H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyOGAPLTICVJSHCD-UHFFFAOYSA-N
XLogP1.44
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.21
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-3-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid
CID 64701489
3-methyl-3-(2-methylpropylcarbamoylamino)butanoic acid
CID 64702187
4-(2,2,3,3-tetrafluoropropylcarbamoylamino)butanoic acid
CID 106294940
3-(2,2,3,3-tetrafluoropropylcarbamoylamino)propanoic acid
CID 106295060
3-methyl-3-[[2-(methylamino)-2-oxoethyl]carbamoylamino]butanoic acid
CID 64702407
5-(2,2,3,3-tetrafluoropropylcarbamoylamino)hexanoic acid
CID 106294846
3,3,4,4-tetrafluorobutanoic acid
CID 29005286
3-[2-(dimethylamino)ethylcarbamoylamino]-3-methylbutanoic acid
CID 64699841
3-(hex-5-ynylcarbamoylamino)-3-methylbutanoic acid
CID 106216137
2-[(2,2,3,3-tetrafluoropropylcarbamoylamino)methyl]butanoic acid
CID 114169813
methyl N-(2,2,3,3-tetrafluoropropyl)carbamate
CID 103528765
2-methyl-3-oxo-3-(2,2,3,3-tetrafluoropropylamino)propanoic acid
CID 106295621

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(2,2,3,3-tetrafluoropropylcarbamoylamino)butanoic acid?
The IUPAC name of 3-methyl-3-(2,2,3,3-tetrafluoropropylcarbamoylamino)butanoic acid (CID 106294878) is 3-methyl-3-(2,2,3,3-tetrafluoropropylcarbamoylamino)butanoic acid.
What is the SMILES notation for 3-methyl-3-(2,2,3,3-tetrafluoropropylcarbamoylamino)butanoic acid?
The canonical SMILES for 3-methyl-3-(2,2,3,3-tetrafluoropropylcarbamoylamino)butanoic acid is CC(C)(CC(=O)O)NC(=O)NCC(F)(F)C(F)F.
What is the InChIKey of 3-methyl-3-(2,2,3,3-tetrafluoropropylcarbamoylamino)butanoic acid?
The InChIKey is OGAPLTICVJSHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F4N2O3/c1-8(2,3-5(16)17)15-7(18)14-4-9(12,13)6(10)11/h6H,3-4H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-methyl-3-(2,2,3,3-tetrafluoropropylcarbamoylamino)butanoic acid?
3-methyl-3-(2,2,3,3-tetrafluoropropylcarbamoylamino)butanoic acid has a molecular weight of 274.21 g/mol, XLogP of 1.44, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(2,2,3,3-tetrafluoropropylcarbamoylamino)butanoic acid is sourced from PubChem (CID 106294878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).