2-butoxycarbonyl-4,4-difluoro-2-methylpyrrolidine-1-carboxylic acid

C11H17F2NO4 — CID 174758999

IUPAC2-butoxycarbonyl-4,4-difluoro-2-methylpyrrolidine-1-carboxylic acid
SMILESCCCCOC(=O)C1(C)CC(F)(F)CN1C(=O)O
InChIInChI=1S/C11H17F2NO4/c1-3-4-5-18-8(15)10(2)6-11(12,13)7-14(10)9(16)17/h3-7H2,1-2H3,(H,16,17)
InChIKeyLGSOLSBKZZZPQV-UHFFFAOYSA-N
MW265.26 g/mol
LogP2.11
Rot. Bonds4

About 2-butoxycarbonyl-4,4-difluoro-2-methylpyrrolidine-1-carboxylic acid

2-butoxycarbonyl-4,4-difluoro-2-methylpyrrolidine-1-carboxylic acid (PubChem CID 174758999) has the molecular formula C11H17F2NO4 and a molecular weight of 265.26 g/mol. Its IUPAC name is 2-butoxycarbonyl-4,4-difluoro-2-methylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-butoxycarbonyl-4,4-difluoro-2-methylpyrrolidine-1-carboxylic acid
PubChem CID174758999
Molecular FormulaC11H17F2NO4
Molecular Weight265.26 g/mol
Exact Mass265.11
IUPAC Name2-butoxycarbonyl-4,4-difluoro-2-methylpyrrolidine-1-carboxylic acid
SMILESCCCCOC(=O)C1(C)CC(F)(F)CN1C(=O)O
InChIInChI=1S/C11H17F2NO4/c1-3-4-5-18-8(15)10(2)6-11(12,13)7-14(10)9(16)17/h3-7H2,1-2H3,(H,16,17)
InChIKeyLGSOLSBKZZZPQV-UHFFFAOYSA-N
XLogP2.11
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 52.11
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 2-butoxycarbonyl-4,4-difluoro-2-methylpyrrolidine-1-carboxylic acid?
The IUPAC name of 2-butoxycarbonyl-4,4-difluoro-2-methylpyrrolidine-1-carboxylic acid (CID 174758999) is 2-butoxycarbonyl-4,4-difluoro-2-methylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-butoxycarbonyl-4,4-difluoro-2-methylpyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-butoxycarbonyl-4,4-difluoro-2-methylpyrrolidine-1-carboxylic acid is CCCCOC(=O)C1(C)CC(F)(F)CN1C(=O)O.
What is the InChIKey of 2-butoxycarbonyl-4,4-difluoro-2-methylpyrrolidine-1-carboxylic acid?
The InChIKey is LGSOLSBKZZZPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2NO4/c1-3-4-5-18-8(15)10(2)6-11(12,13)7-14(10)9(16)17/h3-7H2,1-2H3,(H,16,17).
What are the key properties of 2-butoxycarbonyl-4,4-difluoro-2-methylpyrrolidine-1-carboxylic acid?
2-butoxycarbonyl-4,4-difluoro-2-methylpyrrolidine-1-carboxylic acid has a molecular weight of 265.26 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxycarbonyl-4,4-difluoro-2-methylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 174758999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).