2-O-butyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-methylpyrrolidine-1,2-dicarboxylate

C15H26FNO4 — CID 126670669

IUPAC2-O-butyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-methylpyrrolidine-1,2-dicarboxylate
SMILESCCCCOC(=O)[C@@H]1C[C@@](C)(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H26FNO4/c1-6-7-8-20-12(18)11-9-15(5,16)10-17(11)13(19)21-14(2,3)4/h11H,6-10H2,1-5H3/t11-,15+/m0/s1
InChIKeyIHZCUERTZPORDQ-XHDPSFHLSA-N
MW303.37 g/mol
LogP3.07
Rot. Bonds4

About 2-O-butyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-methylpyrrolidine-1,2-dicarboxylate

2-O-butyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-methylpyrrolidine-1,2-dicarboxylate (PubChem CID 126670669) has the molecular formula C15H26FNO4 and a molecular weight of 303.37 g/mol. Its IUPAC name is 2-O-butyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-methylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-butyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-methylpyrrolidine-1,2-dicarboxylate
PubChem CID126670669
Molecular FormulaC15H26FNO4
Molecular Weight303.37 g/mol
Exact Mass303.18
IUPAC Name2-O-butyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-methylpyrrolidine-1,2-dicarboxylate
SMILESCCCCOC(=O)[C@@H]1C[C@@](C)(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H26FNO4/c1-6-7-8-20-12(18)11-9-15(5,16)10-17(11)13(19)21-14(2,3)4/h11H,6-10H2,1-5H3/t11-,15+/m0/s1
InChIKeyIHZCUERTZPORDQ-XHDPSFHLSA-N
XLogP3.07
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 53.07
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 2-O-butyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-methylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-butyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-methylpyrrolidine-1,2-dicarboxylate (CID 126670669) is 2-O-butyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-methylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-butyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-methylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-butyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-methylpyrrolidine-1,2-dicarboxylate is CCCCOC(=O)[C@@H]1C[C@@](C)(F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-butyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-methylpyrrolidine-1,2-dicarboxylate?
The InChIKey is IHZCUERTZPORDQ-XHDPSFHLSA-N. The full InChI is InChI=1S/C15H26FNO4/c1-6-7-8-20-12(18)11-9-15(5,16)10-17(11)13(19)21-14(2,3)4/h11H,6-10H2,1-5H3/t11-,15+/m0/s1.
What are the key properties of 2-O-butyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-methylpyrrolidine-1,2-dicarboxylate?
2-O-butyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-methylpyrrolidine-1,2-dicarboxylate has a molecular weight of 303.37 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-butyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-methylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 126670669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).