1-[3-(2,2-difluoroethoxy)propanoyl]-4-methylpyrrolidine-3-carboxylic acid

C11H17F2NO4 — CID 103205999

IUPAC1-[3-(2,2-difluoroethoxy)propanoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)CCOCC(F)F)CC1C(=O)O
InChIInChI=1S/C11H17F2NO4/c1-7-4-14(5-8(7)11(16)17)10(15)2-3-18-6-9(12)13/h7-9H,2-6H2,1H3,(H,16,17)
InChIKeyVBACFEWDFGOSBK-UHFFFAOYSA-N
MW265.26 g/mol
LogP0.84
Rot. Bonds6

About 1-[3-(2,2-difluoroethoxy)propanoyl]-4-methylpyrrolidine-3-carboxylic acid

1-[3-(2,2-difluoroethoxy)propanoyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 103205999) has the molecular formula C11H17F2NO4 and a molecular weight of 265.26 g/mol. Its IUPAC name is 1-[3-(2,2-difluoroethoxy)propanoyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2,2-difluoroethoxy)propanoyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID103205999
Molecular FormulaC11H17F2NO4
Molecular Weight265.26 g/mol
Exact Mass265.11
IUPAC Name1-[3-(2,2-difluoroethoxy)propanoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)CCOCC(F)F)CC1C(=O)O
InChIInChI=1S/C11H17F2NO4/c1-7-4-14(5-8(7)11(16)17)10(15)2-3-18-6-9(12)13/h7-9H,2-6H2,1H3,(H,16,17)
InChIKeyVBACFEWDFGOSBK-UHFFFAOYSA-N
XLogP0.84
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 50.84
H-Bond Donors ≤ 51
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-[3-(2,2-difluoroethoxy)propanoyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[3-(2,2-difluoroethoxy)propanoyl]-4-methylpyrrolidine-3-carboxylic acid (CID 103205999) is 1-[3-(2,2-difluoroethoxy)propanoyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(2,2-difluoroethoxy)propanoyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(2,2-difluoroethoxy)propanoyl]-4-methylpyrrolidine-3-carboxylic acid is CC1CN(C(=O)CCOCC(F)F)CC1C(=O)O.
What is the InChIKey of 1-[3-(2,2-difluoroethoxy)propanoyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is VBACFEWDFGOSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2NO4/c1-7-4-14(5-8(7)11(16)17)10(15)2-3-18-6-9(12)13/h7-9H,2-6H2,1H3,(H,16,17).
What are the key properties of 1-[3-(2,2-difluoroethoxy)propanoyl]-4-methylpyrrolidine-3-carboxylic acid?
1-[3-(2,2-difluoroethoxy)propanoyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 265.26 g/mol, XLogP of 0.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2-difluoroethoxy)propanoyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 103205999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).