1-O-tert-butyl 2-O-methyl (2S,4R,5S)-4-fluoro-5-methylpyrrolidine-1,2-dicarboxylate

C12H20FNO4 — CID 122490074

IUPAC1-O-tert-butyl 2-O-methyl (2S,4R,5S)-4-fluoro-5-methylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](F)[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H20FNO4/c1-7-8(13)6-9(10(15)17-5)14(7)11(16)18-12(2,3)4/h7-9H,6H2,1-5H3/t7-,8+,9-/m0/s1
InChIKeyDWKRYBXQNLRIKM-YIZRAAEISA-N
MW261.29 g/mol
LogP1.90
Rot. Bonds1

About 1-O-tert-butyl 2-O-methyl (2S,4R,5S)-4-fluoro-5-methylpyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4R,5S)-4-fluoro-5-methylpyrrolidine-1,2-dicarboxylate (PubChem CID 122490074) has the molecular formula C12H20FNO4 and a molecular weight of 261.29 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4R,5S)-4-fluoro-5-methylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4R,5S)-4-fluoro-5-methylpyrrolidine-1,2-dicarboxylate
PubChem CID122490074
Molecular FormulaC12H20FNO4
Molecular Weight261.29 g/mol
Exact Mass261.14
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4R,5S)-4-fluoro-5-methylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](F)[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H20FNO4/c1-7-8(13)6-9(10(15)17-5)14(7)11(16)18-12(2,3)4/h7-9H,6H2,1-5H3/t7-,8+,9-/m0/s1
InChIKeyDWKRYBXQNLRIKM-YIZRAAEISA-N
XLogP1.90
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R,5S)-4-fluoro-5-methylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R,5S)-4-fluoro-5-methylpyrrolidine-1,2-dicarboxylate (CID 122490074) is 1-O-tert-butyl 2-O-methyl (2S,4R,5S)-4-fluoro-5-methylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4R,5S)-4-fluoro-5-methylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4R,5S)-4-fluoro-5-methylpyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@@H](F)[C@H](C)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4R,5S)-4-fluoro-5-methylpyrrolidine-1,2-dicarboxylate?
The InChIKey is DWKRYBXQNLRIKM-YIZRAAEISA-N. The full InChI is InChI=1S/C12H20FNO4/c1-7-8(13)6-9(10(15)17-5)14(7)11(16)18-12(2,3)4/h7-9H,6H2,1-5H3/t7-,8+,9-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4R,5S)-4-fluoro-5-methylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4R,5S)-4-fluoro-5-methylpyrrolidine-1,2-dicarboxylate has a molecular weight of 261.29 g/mol, XLogP of 1.90, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4R,5S)-4-fluoro-5-methylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 122490074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).