1-O-benzyl 2-O-butyl (2S,3S,4S)-4-fluoro-3-methoxypyrrolidine-1,2-dicarboxylate

C18H24FNO5 — CID 126641542

IUPAC1-O-benzyl 2-O-butyl (2S,3S,4S)-4-fluoro-3-methoxypyrrolidine-1,2-dicarboxylate
SMILESCCCCOC(=O)[C@@H]1[C@H](OC)[C@@H](F)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C18H24FNO5/c1-3-4-10-24-17(21)15-16(23-2)14(19)11-20(15)18(22)25-12-13-8-6-5-7-9-13/h5-9,14-16H,3-4,10-12H2,1-2H3/t14-,15-,16+/m0/s1
InChIKeyHKUXUTRRZIJNEZ-HRCADAONSA-N
MW353.39 g/mol
LogP2.70
Rot. Bonds7

About 1-O-benzyl 2-O-butyl (2S,3S,4S)-4-fluoro-3-methoxypyrrolidine-1,2-dicarboxylate

1-O-benzyl 2-O-butyl (2S,3S,4S)-4-fluoro-3-methoxypyrrolidine-1,2-dicarboxylate (PubChem CID 126641542) has the molecular formula C18H24FNO5 and a molecular weight of 353.39 g/mol. Its IUPAC name is 1-O-benzyl 2-O-butyl (2S,3S,4S)-4-fluoro-3-methoxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-butyl (2S,3S,4S)-4-fluoro-3-methoxypyrrolidine-1,2-dicarboxylate
PubChem CID126641542
Molecular FormulaC18H24FNO5
Molecular Weight353.39 g/mol
Exact Mass353.16
IUPAC Name1-O-benzyl 2-O-butyl (2S,3S,4S)-4-fluoro-3-methoxypyrrolidine-1,2-dicarboxylate
SMILESCCCCOC(=O)[C@@H]1[C@H](OC)[C@@H](F)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C18H24FNO5/c1-3-4-10-24-17(21)15-16(23-2)14(19)11-20(15)18(22)25-12-13-8-6-5-7-9-13/h5-9,14-16H,3-4,10-12H2,1-2H3/t14-,15-,16+/m0/s1
InChIKeyHKUXUTRRZIJNEZ-HRCADAONSA-N
XLogP2.70
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-O-benzyl 2-O-butyl (2S,3S,4S)-4-fluoro-3-methoxypyrrolidine-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-butyl (2S,3S,4S)-4-fluoro-3-methoxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-butyl (2S,3S,4S)-4-fluoro-3-methoxypyrrolidine-1,2-dicarboxylate (CID 126641542) is 1-O-benzyl 2-O-butyl (2S,3S,4S)-4-fluoro-3-methoxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-butyl (2S,3S,4S)-4-fluoro-3-methoxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-butyl (2S,3S,4S)-4-fluoro-3-methoxypyrrolidine-1,2-dicarboxylate is CCCCOC(=O)[C@@H]1[C@H](OC)[C@@H](F)CN1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-butyl (2S,3S,4S)-4-fluoro-3-methoxypyrrolidine-1,2-dicarboxylate?
The InChIKey is HKUXUTRRZIJNEZ-HRCADAONSA-N. The full InChI is InChI=1S/C18H24FNO5/c1-3-4-10-24-17(21)15-16(23-2)14(19)11-20(15)18(22)25-12-13-8-6-5-7-9-13/h5-9,14-16H,3-4,10-12H2,1-2H3/t14-,15-,16+/m0/s1.
What are the key properties of 1-O-benzyl 2-O-butyl (2S,3S,4S)-4-fluoro-3-methoxypyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-butyl (2S,3S,4S)-4-fluoro-3-methoxypyrrolidine-1,2-dicarboxylate has a molecular weight of 353.39 g/mol, XLogP of 2.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-butyl (2S,3S,4S)-4-fluoro-3-methoxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 126641542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).