2-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamoyl]cyclopentane-1-carboxylic acid

C12H17F3N2O4 — CID 103978390

IUPAC2-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamoyl]cyclopentane-1-carboxylic acid
SMILESCN(CC(=O)NCC(F)(F)F)C(=O)C1CCCC1C(=O)O
InChIInChI=1S/C12H17F3N2O4/c1-17(5-9(18)16-6-12(13,14)15)10(19)7-3-2-4-8(7)11(20)21/h7-8H,2-6H2,1H3,(H,16,18)(H,20,21)
InChIKeyGBQSYURFGOJLCP-UHFFFAOYSA-N
MW310.27 g/mol
LogP0.62
Rot. Bonds5

About 2-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamoyl]cyclopentane-1-carboxylic acid

2-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamoyl]cyclopentane-1-carboxylic acid (PubChem CID 103978390) has the molecular formula C12H17F3N2O4 and a molecular weight of 310.27 g/mol. Its IUPAC name is 2-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamoyl]cyclopentane-1-carboxylic acid
PubChem CID103978390
Molecular FormulaC12H17F3N2O4
Molecular Weight310.27 g/mol
Exact Mass310.11
IUPAC Name2-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamoyl]cyclopentane-1-carboxylic acid
SMILESCN(CC(=O)NCC(F)(F)F)C(=O)C1CCCC1C(=O)O
InChIInChI=1S/C12H17F3N2O4/c1-17(5-9(18)16-6-12(13,14)15)10(19)7-3-2-4-8(7)11(20)21/h7-8H,2-6H2,1H3,(H,16,18)(H,20,21)
InChIKeyGBQSYURFGOJLCP-UHFFFAOYSA-N
XLogP0.62
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamoyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 2-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamoyl]cyclopentane-1-carboxylic acid (CID 103978390) is 2-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamoyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamoyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamoyl]cyclopentane-1-carboxylic acid is CN(CC(=O)NCC(F)(F)F)C(=O)C1CCCC1C(=O)O.
What is the InChIKey of 2-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamoyl]cyclopentane-1-carboxylic acid?
The InChIKey is GBQSYURFGOJLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O4/c1-17(5-9(18)16-6-12(13,14)15)10(19)7-3-2-4-8(7)11(20)21/h7-8H,2-6H2,1H3,(H,16,18)(H,20,21).
What are the key properties of 2-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamoyl]cyclopentane-1-carboxylic acid?
2-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamoyl]cyclopentane-1-carboxylic acid has a molecular weight of 310.27 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 103978390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).