1-O-tert-butyl 2-O-methyl (2R,4R)-4-fluoro-2-(methoxymethyl)pyrrolidine-1,2-dicarboxylate

C13H22FNO5 — CID 171454016

IUPAC1-O-tert-butyl 2-O-methyl (2R,4R)-4-fluoro-2-(methoxymethyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC[C@@]1(C(=O)OC)C[C@@H](F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H22FNO5/c1-12(2,3)20-11(17)15-7-9(14)6-13(15,8-18-4)10(16)19-5/h9H,6-8H2,1-5H3/t9-,13-/m1/s1
InChIKeyYSSGAWARHBMONQ-NOZJJQNGSA-N
MW291.32 g/mol
LogP1.52
Rot. Bonds3

About 1-O-tert-butyl 2-O-methyl (2R,4R)-4-fluoro-2-(methoxymethyl)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2R,4R)-4-fluoro-2-(methoxymethyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 171454016) has the molecular formula C13H22FNO5 and a molecular weight of 291.32 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2R,4R)-4-fluoro-2-(methoxymethyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2R,4R)-4-fluoro-2-(methoxymethyl)pyrrolidine-1,2-dicarboxylate
PubChem CID171454016
Molecular FormulaC13H22FNO5
Molecular Weight291.32 g/mol
Exact Mass291.15
IUPAC Name1-O-tert-butyl 2-O-methyl (2R,4R)-4-fluoro-2-(methoxymethyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC[C@@]1(C(=O)OC)C[C@@H](F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H22FNO5/c1-12(2,3)20-11(17)15-7-9(14)6-13(15,8-18-4)10(16)19-5/h9H,6-8H2,1-5H3/t9-,13-/m1/s1
InChIKeyYSSGAWARHBMONQ-NOZJJQNGSA-N
XLogP1.52
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,4R)-4-fluoro-2-(methoxymethyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,4R)-4-fluoro-2-(methoxymethyl)pyrrolidine-1,2-dicarboxylate (CID 171454016) is 1-O-tert-butyl 2-O-methyl (2R,4R)-4-fluoro-2-(methoxymethyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2R,4R)-4-fluoro-2-(methoxymethyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2R,4R)-4-fluoro-2-(methoxymethyl)pyrrolidine-1,2-dicarboxylate is COC[C@@]1(C(=O)OC)C[C@@H](F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2R,4R)-4-fluoro-2-(methoxymethyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is YSSGAWARHBMONQ-NOZJJQNGSA-N. The full InChI is InChI=1S/C13H22FNO5/c1-12(2,3)20-11(17)15-7-9(14)6-13(15,8-18-4)10(16)19-5/h9H,6-8H2,1-5H3/t9-,13-/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2R,4R)-4-fluoro-2-(methoxymethyl)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2R,4R)-4-fluoro-2-(methoxymethyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 291.32 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2R,4R)-4-fluoro-2-(methoxymethyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 171454016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).