1-[[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid

C11H17F3N2O4 — CID 115446838

IUPAC1-[[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(NCCOCC(F)(F)F)NCC1(C(=O)O)CCC1
InChIInChI=1S/C11H17F3N2O4/c12-11(13,14)7-20-5-4-15-9(19)16-6-10(8(17)18)2-1-3-10/h1-7H2,(H,17,18)(H2,15,16,19)
InChIKeyXFNNXTGOAPYYDO-UHFFFAOYSA-N
MW298.26 g/mol
LogP1.12
Rot. Bonds7

About 1-[[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid

1-[[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid (PubChem CID 115446838) has the molecular formula C11H17F3N2O4 and a molecular weight of 298.26 g/mol. Its IUPAC name is 1-[[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid
PubChem CID115446838
Molecular FormulaC11H17F3N2O4
Molecular Weight298.26 g/mol
Exact Mass298.11
IUPAC Name1-[[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(NCCOCC(F)(F)F)NCC1(C(=O)O)CCC1
InChIInChI=1S/C11H17F3N2O4/c12-11(13,14)7-20-5-4-15-9(19)16-6-10(8(17)18)2-1-3-10/h1-7H2,(H,17,18)(H2,15,16,19)
InChIKeyXFNNXTGOAPYYDO-UHFFFAOYSA-N
XLogP1.12
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(2,2,2-Trifluoroethoxy)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 55261667
3-Methyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 63832827
2-[[2-(2,2,2-Trifluoroethoxy)ethylcarbamoylamino]methyl]butanoic acid
CID 65226522
2-[[2-(2,2,2-Trifluoroethoxy)ethylcarbamoylamino]methyl]pentanoic acid
CID 65226523
2-[1-[2-(2,2,2-Trifluoroethoxy)ethylcarbamoylamino]cyclobutyl]acetic acid
CID 79851393
4-Methyl-2-[[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]methyl]pentanoic acid
CID 80118550
2-[1-[[2-(2,2,2-Trifluoroethoxy)ethylcarbamoylamino]methyl]cyclobutyl]acetic acid
CID 81155966
1-[2-(2,2,2-Trifluoroethoxy)ethylcarbamoylamino]cyclobutane-1-carboxylic acid
CID 81162843
2-Methyl-2-[[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]methyl]butanoic acid
CID 81949244
4-Methyl-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid
CID 81983404
4,4-Dimethyl-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid
CID 81989389
4-Methyl-5-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid
CID 82014762

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid (CID 115446838) is 1-[[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid is O=C(NCCOCC(F)(F)F)NCC1(C(=O)O)CCC1.
What is the InChIKey of 1-[[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is XFNNXTGOAPYYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O4/c12-11(13,14)7-20-5-4-15-9(19)16-6-10(8(17)18)2-1-3-10/h1-7H2,(H,17,18)(H2,15,16,19).
What are the key properties of 1-[[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid?
1-[[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 298.26 g/mol, XLogP of 1.12, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 115446838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).