1-butoxycarbonyl-4,4-difluoropyrrolidine-2-carboxylic acid

C10H15F2NO4 — CID 67960214

IUPAC1-butoxycarbonyl-4,4-difluoropyrrolidine-2-carboxylic acid
SMILESCCCCOC(=O)N1CC(F)(F)CC1C(=O)O
InChIInChI=1S/C10H15F2NO4/c1-2-3-4-17-9(16)13-6-10(11,12)5-7(13)8(14)15/h7H,2-6H2,1H3,(H,14,15)
InChIKeyXSFMXRHZKZHCIR-UHFFFAOYSA-N
MW251.23 g/mol
LogP1.72
Rot. Bonds4

About 1-butoxycarbonyl-4,4-difluoropyrrolidine-2-carboxylic acid

1-butoxycarbonyl-4,4-difluoropyrrolidine-2-carboxylic acid (PubChem CID 67960214) has the molecular formula C10H15F2NO4 and a molecular weight of 251.23 g/mol. Its IUPAC name is 1-butoxycarbonyl-4,4-difluoropyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-butoxycarbonyl-4,4-difluoropyrrolidine-2-carboxylic acid
PubChem CID67960214
Molecular FormulaC10H15F2NO4
Molecular Weight251.23 g/mol
Exact Mass251.10
IUPAC Name1-butoxycarbonyl-4,4-difluoropyrrolidine-2-carboxylic acid
SMILESCCCCOC(=O)N1CC(F)(F)CC1C(=O)O
InChIInChI=1S/C10H15F2NO4/c1-2-3-4-17-9(16)13-6-10(11,12)5-7(13)8(14)15/h7H,2-6H2,1H3,(H,14,15)
InChIKeyXSFMXRHZKZHCIR-UHFFFAOYSA-N
XLogP1.72
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.23
LogP ≤ 51.72
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-butoxycarbonyl-4,4-difluoropyrrolidine-2-carboxylic acid?
The IUPAC name of 1-butoxycarbonyl-4,4-difluoropyrrolidine-2-carboxylic acid (CID 67960214) is 1-butoxycarbonyl-4,4-difluoropyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-butoxycarbonyl-4,4-difluoropyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-butoxycarbonyl-4,4-difluoropyrrolidine-2-carboxylic acid is CCCCOC(=O)N1CC(F)(F)CC1C(=O)O.
What is the InChIKey of 1-butoxycarbonyl-4,4-difluoropyrrolidine-2-carboxylic acid?
The InChIKey is XSFMXRHZKZHCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F2NO4/c1-2-3-4-17-9(16)13-6-10(11,12)5-7(13)8(14)15/h7H,2-6H2,1H3,(H,14,15).
What are the key properties of 1-butoxycarbonyl-4,4-difluoropyrrolidine-2-carboxylic acid?
1-butoxycarbonyl-4,4-difluoropyrrolidine-2-carboxylic acid has a molecular weight of 251.23 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxycarbonyl-4,4-difluoropyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67960214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).