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

C10H15F2NO4 — CID 103205956

IUPAC1-[3-(2,2-difluoroethoxy)propanoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CCOCC(F)F)C1
InChIInChI=1S/C10H15F2NO4/c11-8(12)6-17-4-2-9(14)13-3-1-7(5-13)10(15)16/h7-8H,1-6H2,(H,15,16)
InChIKeyPYKVDNCSCWDJIX-UHFFFAOYSA-N
MW251.23 g/mol
LogP0.59
Rot. Bonds6

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

1-[3-(2,2-difluoroethoxy)propanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 103205956) has the molecular formula C10H15F2NO4 and a molecular weight of 251.23 g/mol. Its IUPAC name is 1-[3-(2,2-difluoroethoxy)propanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2,2-difluoroethoxy)propanoyl]pyrrolidine-3-carboxylic acid
PubChem CID103205956
Molecular FormulaC10H15F2NO4
Molecular Weight251.23 g/mol
Exact Mass251.10
IUPAC Name1-[3-(2,2-difluoroethoxy)propanoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CCOCC(F)F)C1
InChIInChI=1S/C10H15F2NO4/c11-8(12)6-17-4-2-9(14)13-3-1-7(5-13)10(15)16/h7-8H,1-6H2,(H,15,16)
InChIKeyPYKVDNCSCWDJIX-UHFFFAOYSA-N
XLogP0.59
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.23
LogP ≤ 50.59
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]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[3-(2,2-difluoroethoxy)propanoyl]pyrrolidine-3-carboxylic acid (CID 103205956) is 1-[3-(2,2-difluoroethoxy)propanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(2,2-difluoroethoxy)propanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(2,2-difluoroethoxy)propanoyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)CCOCC(F)F)C1.
What is the InChIKey of 1-[3-(2,2-difluoroethoxy)propanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is PYKVDNCSCWDJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F2NO4/c11-8(12)6-17-4-2-9(14)13-3-1-7(5-13)10(15)16/h7-8H,1-6H2,(H,15,16).
What are the key properties of 1-[3-(2,2-difluoroethoxy)propanoyl]pyrrolidine-3-carboxylic acid?
1-[3-(2,2-difluoroethoxy)propanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 251.23 g/mol, XLogP of 0.59, 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]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 103205956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).