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

C11H16FNO4 — CID 166466462

IUPAC1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-2,5-dihydropyrrole-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C=C(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H16FNO4/c1-11(2,3)17-10(15)13-6-7(12)5-8(13)9(14)16-4/h5,8H,6H2,1-4H3/t8-/m0/s1
InChIKeyASGQSMWLVWODEZ-QMMMGPOBSA-N
MW245.25 g/mol
LogP1.63
Rot. Bonds1

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

1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-2,5-dihydropyrrole-1,2-dicarboxylate (PubChem CID 166466462) has the molecular formula C11H16FNO4 and a molecular weight of 245.25 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-2,5-dihydropyrrole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-2,5-dihydropyrrole-1,2-dicarboxylate
PubChem CID166466462
Molecular FormulaC11H16FNO4
Molecular Weight245.25 g/mol
Exact Mass245.11
IUPAC Name1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-2,5-dihydropyrrole-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C=C(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H16FNO4/c1-11(2,3)17-10(15)13-6-7(12)5-8(13)9(14)16-4/h5,8H,6H2,1-4H3/t8-/m0/s1
InChIKeyASGQSMWLVWODEZ-QMMMGPOBSA-N
XLogP1.63
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.25
LogP ≤ 51.63
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)-4-fluoro-2,5-dihydropyrrole-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-2,5-dihydropyrrole-1,2-dicarboxylate (CID 166466462) is 1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-2,5-dihydropyrrole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-2,5-dihydropyrrole-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-2,5-dihydropyrrole-1,2-dicarboxylate is COC(=O)[C@@H]1C=C(F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-2,5-dihydropyrrole-1,2-dicarboxylate?
The InChIKey is ASGQSMWLVWODEZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H16FNO4/c1-11(2,3)17-10(15)13-6-7(12)5-8(13)9(14)16-4/h5,8H,6H2,1-4H3/t8-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-2,5-dihydropyrrole-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-2,5-dihydropyrrole-1,2-dicarboxylate has a molecular weight of 245.25 g/mol, XLogP of 1.63, 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)-4-fluoro-2,5-dihydropyrrole-1,2-dicarboxylate is sourced from PubChem (CID 166466462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).