1-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclopentane-1-carboxylic acid

C12H18F3NO4 — CID 82760523

IUPAC1-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclopentane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCC1NC(=O)CCOCC(F)(F)F
InChIInChI=1S/C12H18F3NO4/c1-11(10(18)19)5-2-3-8(11)16-9(17)4-6-20-7-12(13,14)15/h8H,2-7H2,1H3,(H,16,17)(H,18,19)
InChIKeyFNJNLRGXUDZZNQ-UHFFFAOYSA-N
MW297.27 g/mol
LogP1.72
Rot. Bonds6

About 1-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclopentane-1-carboxylic acid

1-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclopentane-1-carboxylic acid (PubChem CID 82760523) has the molecular formula C12H18F3NO4 and a molecular weight of 297.27 g/mol. Its IUPAC name is 1-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclopentane-1-carboxylic acid
PubChem CID82760523
Molecular FormulaC12H18F3NO4
Molecular Weight297.27 g/mol
Exact Mass297.12
IUPAC Name1-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclopentane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCC1NC(=O)CCOCC(F)(F)F
InChIInChI=1S/C12H18F3NO4/c1-11(10(18)19)5-2-3-8(11)16-9(17)4-6-20-7-12(13,14)15/h8H,2-7H2,1H3,(H,16,17)(H,18,19)
InChIKeyFNJNLRGXUDZZNQ-UHFFFAOYSA-N
XLogP1.72
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclopentane-1-carboxylic acid (CID 82760523) is 1-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclopentane-1-carboxylic acid is CC1(C(=O)O)CCCC1NC(=O)CCOCC(F)(F)F.
What is the InChIKey of 1-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclopentane-1-carboxylic acid?
The InChIKey is FNJNLRGXUDZZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO4/c1-11(10(18)19)5-2-3-8(11)16-9(17)4-6-20-7-12(13,14)15/h8H,2-7H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 1-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclopentane-1-carboxylic acid?
1-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclopentane-1-carboxylic acid has a molecular weight of 297.27 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 82760523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).