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

C12H19F3N2O3 — CID 79801035

IUPAC2-(2-cyclopentylethylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC(=O)NCCC1CCCC1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H19F3N2O3/c1-11(9(18)19,12(13,14)15)17-10(20)16-7-6-8-4-2-3-5-8/h8H,2-7H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeySZVFYJQSULHGGX-UHFFFAOYSA-N
MW296.29 g/mol
LogP2.27
Rot. Bonds5

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

2-(2-cyclopentylethylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79801035) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 2-(2-cyclopentylethylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(2-cyclopentylethylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79801035
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Name2-(2-cyclopentylethylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC(=O)NCCC1CCCC1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H19F3N2O3/c1-11(9(18)19,12(13,14)15)17-10(20)16-7-6-8-4-2-3-5-8/h8H,2-7H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeySZVFYJQSULHGGX-UHFFFAOYSA-N
XLogP2.27
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopentylethylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-(2-cyclopentylethylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid (CID 79801035) is 2-(2-cyclopentylethylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-(2-cyclopentylethylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-(2-cyclopentylethylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid is CC(NC(=O)NCCC1CCCC1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-(2-cyclopentylethylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is SZVFYJQSULHGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c1-11(9(18)19,12(13,14)15)17-10(20)16-7-6-8-4-2-3-5-8/h8H,2-7H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-(2-cyclopentylethylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
2-(2-cyclopentylethylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 296.29 g/mol, XLogP of 2.27, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopentylethylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79801035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).