2-(2-cyclopentyloxyethylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid

C12H19F3N2O4 — CID 79789118

IUPAC2-(2-cyclopentyloxyethylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC(=O)NCCOC1CCCC1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H19F3N2O4/c1-11(9(18)19,12(13,14)15)17-10(20)16-6-7-21-8-4-2-3-5-8/h8H,2-7H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyQSQOGJQDNIZUTN-UHFFFAOYSA-N
MW312.29 g/mol
LogP1.65
Rot. Bonds6

About 2-(2-cyclopentyloxyethylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid

2-(2-cyclopentyloxyethylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79789118) has the molecular formula C12H19F3N2O4 and a molecular weight of 312.29 g/mol. Its IUPAC name is 2-(2-cyclopentyloxyethylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(2-cyclopentyloxyethylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79789118
Molecular FormulaC12H19F3N2O4
Molecular Weight312.29 g/mol
Exact Mass312.13
IUPAC Name2-(2-cyclopentyloxyethylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC(=O)NCCOC1CCCC1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H19F3N2O4/c1-11(9(18)19,12(13,14)15)17-10(20)16-6-7-21-8-4-2-3-5-8/h8H,2-7H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyQSQOGJQDNIZUTN-UHFFFAOYSA-N
XLogP1.65
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2-cyclopentyloxyethylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopentyloxyethylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-(2-cyclopentyloxyethylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid (CID 79789118) is 2-(2-cyclopentyloxyethylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-(2-cyclopentyloxyethylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-(2-cyclopentyloxyethylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid is CC(NC(=O)NCCOC1CCCC1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-(2-cyclopentyloxyethylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is QSQOGJQDNIZUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O4/c1-11(9(18)19,12(13,14)15)17-10(20)16-6-7-21-8-4-2-3-5-8/h8H,2-7H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-(2-cyclopentyloxyethylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
2-(2-cyclopentyloxyethylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 312.29 g/mol, XLogP of 1.65, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopentyloxyethylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79789118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).