2-O-benzyl 1-O-tert-butyl (2R,3S)-3-fluoropyrrolidine-1,2-dicarboxylate

C17H22FNO4 — CID 15547570

IUPAC2-O-benzyl 1-O-tert-butyl (2R,3S)-3-fluoropyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](F)[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C17H22FNO4/c1-17(2,3)23-16(21)19-10-9-13(18)14(19)15(20)22-11-12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3/t13-,14-/m0/s1
InChIKeyQXIXTXHOXKJBGO-KBPBESRZSA-N
MW323.36 g/mol
LogP3.08
Rot. Bonds3

About 2-O-benzyl 1-O-tert-butyl (2R,3S)-3-fluoropyrrolidine-1,2-dicarboxylate

2-O-benzyl 1-O-tert-butyl (2R,3S)-3-fluoropyrrolidine-1,2-dicarboxylate (PubChem CID 15547570) has the molecular formula C17H22FNO4 and a molecular weight of 323.36 g/mol. Its IUPAC name is 2-O-benzyl 1-O-tert-butyl (2R,3S)-3-fluoropyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 1-O-tert-butyl (2R,3S)-3-fluoropyrrolidine-1,2-dicarboxylate
PubChem CID15547570
Molecular FormulaC17H22FNO4
Molecular Weight323.36 g/mol
Exact Mass323.15
IUPAC Name2-O-benzyl 1-O-tert-butyl (2R,3S)-3-fluoropyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](F)[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C17H22FNO4/c1-17(2,3)23-16(21)19-10-9-13(18)14(19)15(20)22-11-12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3/t13-,14-/m0/s1
InChIKeyQXIXTXHOXKJBGO-KBPBESRZSA-N
XLogP3.08
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-O-benzyl 1-O-tert-butyl (2R,3S)-3-fluoropyrrolidine-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 2-O-benzyl 1-O-tert-butyl (2R,3S)-3-fluoropyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-benzyl 1-O-tert-butyl (2R,3S)-3-fluoropyrrolidine-1,2-dicarboxylate (CID 15547570) is 2-O-benzyl 1-O-tert-butyl (2R,3S)-3-fluoropyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 1-O-tert-butyl (2R,3S)-3-fluoropyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzyl 1-O-tert-butyl (2R,3S)-3-fluoropyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1CC[C@H](F)[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 1-O-tert-butyl (2R,3S)-3-fluoropyrrolidine-1,2-dicarboxylate?
The InChIKey is QXIXTXHOXKJBGO-KBPBESRZSA-N. The full InChI is InChI=1S/C17H22FNO4/c1-17(2,3)23-16(21)19-10-9-13(18)14(19)15(20)22-11-12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of 2-O-benzyl 1-O-tert-butyl (2R,3S)-3-fluoropyrrolidine-1,2-dicarboxylate?
2-O-benzyl 1-O-tert-butyl (2R,3S)-3-fluoropyrrolidine-1,2-dicarboxylate has a molecular weight of 323.36 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 1-O-tert-butyl (2R,3S)-3-fluoropyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 15547570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).