2-O-benzyl 1-O-tert-butyl (2R,3R,4S)-3-fluoro-4-hydroxypyrrolidine-1,2-dicarboxylate

C17H22FNO5 — CID 134358842

IUPAC2-O-benzyl 1-O-tert-butyl (2R,3R,4S)-3-fluoro-4-hydroxypyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)[C@H](F)[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C17H22FNO5/c1-17(2,3)24-16(22)19-9-12(20)13(18)14(19)15(21)23-10-11-7-5-4-6-8-11/h4-8,12-14,20H,9-10H2,1-3H3/t12-,13-,14-/m0/s1
InChIKeyXKVMYQMEYRBQHW-IHRRRGAJSA-N
MW339.36 g/mol
LogP2.05
Rot. Bonds3

About 2-O-benzyl 1-O-tert-butyl (2R,3R,4S)-3-fluoro-4-hydroxypyrrolidine-1,2-dicarboxylate

2-O-benzyl 1-O-tert-butyl (2R,3R,4S)-3-fluoro-4-hydroxypyrrolidine-1,2-dicarboxylate (PubChem CID 134358842) has the molecular formula C17H22FNO5 and a molecular weight of 339.36 g/mol. Its IUPAC name is 2-O-benzyl 1-O-tert-butyl (2R,3R,4S)-3-fluoro-4-hydroxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 1-O-tert-butyl (2R,3R,4S)-3-fluoro-4-hydroxypyrrolidine-1,2-dicarboxylate
PubChem CID134358842
Molecular FormulaC17H22FNO5
Molecular Weight339.36 g/mol
Exact Mass339.15
IUPAC Name2-O-benzyl 1-O-tert-butyl (2R,3R,4S)-3-fluoro-4-hydroxypyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)[C@H](F)[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C17H22FNO5/c1-17(2,3)24-16(22)19-9-12(20)13(18)14(19)15(21)23-10-11-7-5-4-6-8-11/h4-8,12-14,20H,9-10H2,1-3H3/t12-,13-,14-/m0/s1
InChIKeyXKVMYQMEYRBQHW-IHRRRGAJSA-N
XLogP2.05
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-O-benzyl 1-O-tert-butyl (2R,3R,4S)-3-fluoro-4-hydroxypyrrolidine-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,3R,4S)-3-fluoro-4-hydroxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-benzyl 1-O-tert-butyl (2R,3R,4S)-3-fluoro-4-hydroxypyrrolidine-1,2-dicarboxylate (CID 134358842) is 2-O-benzyl 1-O-tert-butyl (2R,3R,4S)-3-fluoro-4-hydroxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 1-O-tert-butyl (2R,3R,4S)-3-fluoro-4-hydroxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzyl 1-O-tert-butyl (2R,3R,4S)-3-fluoro-4-hydroxypyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1C[C@H](O)[C@H](F)[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 1-O-tert-butyl (2R,3R,4S)-3-fluoro-4-hydroxypyrrolidine-1,2-dicarboxylate?
The InChIKey is XKVMYQMEYRBQHW-IHRRRGAJSA-N. The full InChI is InChI=1S/C17H22FNO5/c1-17(2,3)24-16(22)19-9-12(20)13(18)14(19)15(21)23-10-11-7-5-4-6-8-11/h4-8,12-14,20H,9-10H2,1-3H3/t12-,13-,14-/m0/s1.
What are the key properties of 2-O-benzyl 1-O-tert-butyl (2R,3R,4S)-3-fluoro-4-hydroxypyrrolidine-1,2-dicarboxylate?
2-O-benzyl 1-O-tert-butyl (2R,3R,4S)-3-fluoro-4-hydroxypyrrolidine-1,2-dicarboxylate has a molecular weight of 339.36 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 1-O-tert-butyl (2R,3R,4S)-3-fluoro-4-hydroxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 134358842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).