1-O-butyl 2-O-methyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate

C11H17F2NO4 — CID 67562627

IUPAC1-O-butyl 2-O-methyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate
SMILESCCCCOC(=O)N1CC(F)(F)C[C@H]1C(=O)OC
InChIInChI=1S/C11H17F2NO4/c1-3-4-5-18-10(16)14-7-11(12,13)6-8(14)9(15)17-2/h8H,3-7H2,1-2H3/t8-/m0/s1
InChIKeyANOHUVACFMPJQQ-QMMMGPOBSA-N
MW265.26 g/mol
LogP1.81
Rot. Bonds4

About 1-O-butyl 2-O-methyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate

1-O-butyl 2-O-methyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate (PubChem CID 67562627) has the molecular formula C11H17F2NO4 and a molecular weight of 265.26 g/mol. Its IUPAC name is 1-O-butyl 2-O-methyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-butyl 2-O-methyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate
PubChem CID67562627
Molecular FormulaC11H17F2NO4
Molecular Weight265.26 g/mol
Exact Mass265.11
IUPAC Name1-O-butyl 2-O-methyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate
SMILESCCCCOC(=O)N1CC(F)(F)C[C@H]1C(=O)OC
InChIInChI=1S/C11H17F2NO4/c1-3-4-5-18-10(16)14-7-11(12,13)6-8(14)9(15)17-2/h8H,3-7H2,1-2H3/t8-/m0/s1
InChIKeyANOHUVACFMPJQQ-QMMMGPOBSA-N
XLogP1.81
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-O-butyl 2-O-methyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-butyl 2-O-methyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate (CID 67562627) is 1-O-butyl 2-O-methyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-butyl 2-O-methyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-butyl 2-O-methyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate is CCCCOC(=O)N1CC(F)(F)C[C@H]1C(=O)OC.
What is the InChIKey of 1-O-butyl 2-O-methyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate?
The InChIKey is ANOHUVACFMPJQQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H17F2NO4/c1-3-4-5-18-10(16)14-7-11(12,13)6-8(14)9(15)17-2/h8H,3-7H2,1-2H3/t8-/m0/s1.
What are the key properties of 1-O-butyl 2-O-methyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate?
1-O-butyl 2-O-methyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate has a molecular weight of 265.26 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 2-O-methyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 67562627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).