2-[3-(2,2-difluoroethoxy)propanoylamino]-1-methylcyclopentane-1-carboxylic acid

C12H19F2NO4 — CID 103206218

IUPAC2-[3-(2,2-difluoroethoxy)propanoylamino]-1-methylcyclopentane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCC1NC(=O)CCOCC(F)F
InChIInChI=1S/C12H19F2NO4/c1-12(11(17)18)5-2-3-8(12)15-10(16)4-6-19-7-9(13)14/h8-9H,2-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyULAAFROVSNQXCU-UHFFFAOYSA-N
MW279.28 g/mol
LogP1.42
Rot. Bonds7

About 2-[3-(2,2-difluoroethoxy)propanoylamino]-1-methylcyclopentane-1-carboxylic acid

2-[3-(2,2-difluoroethoxy)propanoylamino]-1-methylcyclopentane-1-carboxylic acid (PubChem CID 103206218) has the molecular formula C12H19F2NO4 and a molecular weight of 279.28 g/mol. Its IUPAC name is 2-[3-(2,2-difluoroethoxy)propanoylamino]-1-methylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-(2,2-difluoroethoxy)propanoylamino]-1-methylcyclopentane-1-carboxylic acid
PubChem CID103206218
Molecular FormulaC12H19F2NO4
Molecular Weight279.28 g/mol
Exact Mass279.13
IUPAC Name2-[3-(2,2-difluoroethoxy)propanoylamino]-1-methylcyclopentane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCC1NC(=O)CCOCC(F)F
InChIInChI=1S/C12H19F2NO4/c1-12(11(17)18)5-2-3-8(12)15-10(16)4-6-19-7-9(13)14/h8-9H,2-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyULAAFROVSNQXCU-UHFFFAOYSA-N
XLogP1.42
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 ≤ 51.42
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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Related Compounds

2-(3-ethoxypropanoylamino)-1-methylcyclopentane-1-carboxylic acid
CID 82760761
2-(4-ethoxybutanoylamino)-1-methylcyclopentane-1-carboxylic acid
CID 82760687
2-(4,4-dimethylpentanoylamino)-1-methylcyclopentane-1-carboxylic acid
CID 114212381
2-[[2-(2-methoxyethoxy)acetyl]amino]-1-methylcyclopentane-1-carboxylic acid
CID 82760507
2-[(2-amino-3-methoxypropanoyl)amino]-1-methylcyclopentane-1-carboxylic acid
CID 82762630
2-(5-aminohexanoylamino)-1-methylcyclohexane-1-carboxylic acid
CID 83214456
2-[4-(2-aminoethyl)heptanoylamino]-1-methylcyclopentane-1-carboxylic acid
CID 82763950
1-methyl-2-[3-[(2-methylcyclopropanecarbonyl)amino]propanoylamino]cyclopentane-1-carboxylic acid
CID 82765950
2-(1-methoxybutan-2-ylcarbamoylamino)-1-methylcyclopentane-1-carboxylic acid
CID 82764156
2-(carbamoylamino)-1-methylcyclopentane-1-carboxylic acid
CID 82762898
2-[[butan-2-yl(ethyl)carbamoyl]amino]-1-methylcyclopentane-1-carboxylic acid
CID 82762437
3-(2,2-difluoroethoxy)-N-[2-(hydroxymethyl)cyclopentyl]propanamide
CID 103525061

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2-difluoroethoxy)propanoylamino]-1-methylcyclopentane-1-carboxylic acid?
The IUPAC name of 2-[3-(2,2-difluoroethoxy)propanoylamino]-1-methylcyclopentane-1-carboxylic acid (CID 103206218) is 2-[3-(2,2-difluoroethoxy)propanoylamino]-1-methylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[3-(2,2-difluoroethoxy)propanoylamino]-1-methylcyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[3-(2,2-difluoroethoxy)propanoylamino]-1-methylcyclopentane-1-carboxylic acid is CC1(C(=O)O)CCCC1NC(=O)CCOCC(F)F.
What is the InChIKey of 2-[3-(2,2-difluoroethoxy)propanoylamino]-1-methylcyclopentane-1-carboxylic acid?
The InChIKey is ULAAFROVSNQXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2NO4/c1-12(11(17)18)5-2-3-8(12)15-10(16)4-6-19-7-9(13)14/h8-9H,2-7H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[3-(2,2-difluoroethoxy)propanoylamino]-1-methylcyclopentane-1-carboxylic acid?
2-[3-(2,2-difluoroethoxy)propanoylamino]-1-methylcyclopentane-1-carboxylic acid has a molecular weight of 279.28 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2-difluoroethoxy)propanoylamino]-1-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 103206218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).