2-[2-(2,2-difluoroethoxy)ethylcarbamoyl]-4-methylcyclopentane-1-carboxylic acid

C12H19F2NO4 — CID 114127105

IUPAC2-[2-(2,2-difluoroethoxy)ethylcarbamoyl]-4-methylcyclopentane-1-carboxylic acid
SMILESCC1CC(C(=O)O)C(C(=O)NCCOCC(F)F)C1
InChIInChI=1S/C12H19F2NO4/c1-7-4-8(9(5-7)12(17)18)11(16)15-2-3-19-6-10(13)14/h7-10H,2-6H2,1H3,(H,15,16)(H,17,18)
InChIKeyRZQYWJVBYJZXAI-UHFFFAOYSA-N
MW279.28 g/mol
LogP1.13
Rot. Bonds7

About 2-[2-(2,2-difluoroethoxy)ethylcarbamoyl]-4-methylcyclopentane-1-carboxylic acid

2-[2-(2,2-difluoroethoxy)ethylcarbamoyl]-4-methylcyclopentane-1-carboxylic acid (PubChem CID 114127105) has the molecular formula C12H19F2NO4 and a molecular weight of 279.28 g/mol. Its IUPAC name is 2-[2-(2,2-difluoroethoxy)ethylcarbamoyl]-4-methylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2,2-difluoroethoxy)ethylcarbamoyl]-4-methylcyclopentane-1-carboxylic acid
PubChem CID114127105
Molecular FormulaC12H19F2NO4
Molecular Weight279.28 g/mol
Exact Mass279.13
IUPAC Name2-[2-(2,2-difluoroethoxy)ethylcarbamoyl]-4-methylcyclopentane-1-carboxylic acid
SMILESCC1CC(C(=O)O)C(C(=O)NCCOCC(F)F)C1
InChIInChI=1S/C12H19F2NO4/c1-7-4-8(9(5-7)12(17)18)11(16)15-2-3-19-6-10(13)14/h7-10H,2-6H2,1H3,(H,15,16)(H,17,18)
InChIKeyRZQYWJVBYJZXAI-UHFFFAOYSA-N
XLogP1.13
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 51.13
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 2-[2-(2,2-difluoroethoxy)ethylcarbamoyl]-4-methylcyclopentane-1-carboxylic acid?
The IUPAC name of 2-[2-(2,2-difluoroethoxy)ethylcarbamoyl]-4-methylcyclopentane-1-carboxylic acid (CID 114127105) is 2-[2-(2,2-difluoroethoxy)ethylcarbamoyl]-4-methylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[2-(2,2-difluoroethoxy)ethylcarbamoyl]-4-methylcyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[2-(2,2-difluoroethoxy)ethylcarbamoyl]-4-methylcyclopentane-1-carboxylic acid is CC1CC(C(=O)O)C(C(=O)NCCOCC(F)F)C1.
What is the InChIKey of 2-[2-(2,2-difluoroethoxy)ethylcarbamoyl]-4-methylcyclopentane-1-carboxylic acid?
The InChIKey is RZQYWJVBYJZXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2NO4/c1-7-4-8(9(5-7)12(17)18)11(16)15-2-3-19-6-10(13)14/h7-10H,2-6H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[2-(2,2-difluoroethoxy)ethylcarbamoyl]-4-methylcyclopentane-1-carboxylic acid?
2-[2-(2,2-difluoroethoxy)ethylcarbamoyl]-4-methylcyclopentane-1-carboxylic acid has a molecular weight of 279.28 g/mol, XLogP of 1.13, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-difluoroethoxy)ethylcarbamoyl]-4-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 114127105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).