1-O-tert-butyl 5-O-ethyl (5S)-4-fluoro-5-methyl-2H-pyrrole-1,5-dicarboxylate

C13H20FNO4 — CID 169131288

IUPAC1-O-tert-butyl 5-O-ethyl (5S)-4-fluoro-5-methyl-2H-pyrrole-1,5-dicarboxylate
SMILESCCOC(=O)[C@@]1(C)C(F)=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H20FNO4/c1-6-18-10(16)13(5)9(14)7-8-15(13)11(17)19-12(2,3)4/h7H,6,8H2,1-5H3/t13-/m1/s1
InChIKeyVCLLHNJJCORBNI-CYBMUJFWSA-N
MW273.30 g/mol
LogP2.41
Rot. Bonds2

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

1-O-tert-butyl 5-O-ethyl (5S)-4-fluoro-5-methyl-2H-pyrrole-1,5-dicarboxylate (PubChem CID 169131288) has the molecular formula C13H20FNO4 and a molecular weight of 273.30 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-ethyl (5S)-4-fluoro-5-methyl-2H-pyrrole-1,5-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-ethyl (5S)-4-fluoro-5-methyl-2H-pyrrole-1,5-dicarboxylate
PubChem CID169131288
Molecular FormulaC13H20FNO4
Molecular Weight273.30 g/mol
Exact Mass273.14
IUPAC Name1-O-tert-butyl 5-O-ethyl (5S)-4-fluoro-5-methyl-2H-pyrrole-1,5-dicarboxylate
SMILESCCOC(=O)[C@@]1(C)C(F)=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H20FNO4/c1-6-18-10(16)13(5)9(14)7-8-15(13)11(17)19-12(2,3)4/h7H,6,8H2,1-5H3/t13-/m1/s1
InChIKeyVCLLHNJJCORBNI-CYBMUJFWSA-N
XLogP2.41
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 52.41
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 5-O-ethyl (5S)-4-fluoro-5-methyl-2H-pyrrole-1,5-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 5-O-ethyl (5S)-4-fluoro-5-methyl-2H-pyrrole-1,5-dicarboxylate (CID 169131288) is 1-O-tert-butyl 5-O-ethyl (5S)-4-fluoro-5-methyl-2H-pyrrole-1,5-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 5-O-ethyl (5S)-4-fluoro-5-methyl-2H-pyrrole-1,5-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 5-O-ethyl (5S)-4-fluoro-5-methyl-2H-pyrrole-1,5-dicarboxylate is CCOC(=O)[C@@]1(C)C(F)=CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 5-O-ethyl (5S)-4-fluoro-5-methyl-2H-pyrrole-1,5-dicarboxylate?
The InChIKey is VCLLHNJJCORBNI-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H20FNO4/c1-6-18-10(16)13(5)9(14)7-8-15(13)11(17)19-12(2,3)4/h7H,6,8H2,1-5H3/t13-/m1/s1.
What are the key properties of 1-O-tert-butyl 5-O-ethyl (5S)-4-fluoro-5-methyl-2H-pyrrole-1,5-dicarboxylate?
1-O-tert-butyl 5-O-ethyl (5S)-4-fluoro-5-methyl-2H-pyrrole-1,5-dicarboxylate has a molecular weight of 273.30 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-ethyl (5S)-4-fluoro-5-methyl-2H-pyrrole-1,5-dicarboxylate is sourced from PubChem (CID 169131288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).