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

C15H26FNO5 — CID 126670550

IUPAC2-O-butyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
SMILESCCCCOC(=O)[C@@H]1C[C@](F)(CO)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H26FNO5/c1-5-6-7-21-12(19)11-8-15(16,10-18)9-17(11)13(20)22-14(2,3)4/h11,18H,5-10H2,1-4H3/t11-,15+/m0/s1
InChIKeyQOOQOZNCXQBLSN-XHDPSFHLSA-N
MW319.37 g/mol
LogP2.04
Rot. Bonds5

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

2-O-butyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 126670550) has the molecular formula C15H26FNO5 and a molecular weight of 319.37 g/mol. Its IUPAC name is 2-O-butyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-butyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
PubChem CID126670550
Molecular FormulaC15H26FNO5
Molecular Weight319.37 g/mol
Exact Mass319.18
IUPAC Name2-O-butyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
SMILESCCCCOC(=O)[C@@H]1C[C@](F)(CO)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H26FNO5/c1-5-6-7-21-12(19)11-8-15(16,10-18)9-17(11)13(20)22-14(2,3)4/h11,18H,5-10H2,1-4H3/t11-,15+/m0/s1
InChIKeyQOOQOZNCXQBLSN-XHDPSFHLSA-N
XLogP2.04
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-butyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate (CID 126670550) is 2-O-butyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-butyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-butyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate is CCCCOC(=O)[C@@H]1C[C@](F)(CO)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-butyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is QOOQOZNCXQBLSN-XHDPSFHLSA-N. The full InChI is InChI=1S/C15H26FNO5/c1-5-6-7-21-12(19)11-8-15(16,10-18)9-17(11)13(20)22-14(2,3)4/h11,18H,5-10H2,1-4H3/t11-,15+/m0/s1.
What are the key properties of 2-O-butyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate?
2-O-butyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 319.37 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-butyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 126670550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).