1-O-tert-butyl 2-O-ethyl 2-(3-fluorophenyl)pyrrolidine-1,2-dicarboxylate

C18H24FNO4 — CID 158915202

IUPAC1-O-tert-butyl 2-O-ethyl 2-(3-fluorophenyl)pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)C1(c2cccc(F)c2)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H24FNO4/c1-5-23-15(21)18(13-8-6-9-14(19)12-13)10-7-11-20(18)16(22)24-17(2,3)4/h6,8-9,12H,5,7,10-11H2,1-4H3
InChIKeyJHDJOFDVIHTWGE-UHFFFAOYSA-N
MW337.39 g/mol
LogP3.62
Rot. Bonds3

About 1-O-tert-butyl 2-O-ethyl 2-(3-fluorophenyl)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl 2-(3-fluorophenyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 158915202) has the molecular formula C18H24FNO4 and a molecular weight of 337.39 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl 2-(3-fluorophenyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl 2-(3-fluorophenyl)pyrrolidine-1,2-dicarboxylate
PubChem CID158915202
Molecular FormulaC18H24FNO4
Molecular Weight337.39 g/mol
Exact Mass337.17
IUPAC Name1-O-tert-butyl 2-O-ethyl 2-(3-fluorophenyl)pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)C1(c2cccc(F)c2)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H24FNO4/c1-5-23-15(21)18(13-8-6-9-14(19)12-13)10-7-11-20(18)16(22)24-17(2,3)4/h6,8-9,12H,5,7,10-11H2,1-4H3
InChIKeyJHDJOFDVIHTWGE-UHFFFAOYSA-N
XLogP3.62
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 53.62
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-ethyl 2-(3-fluorophenyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl 2-(3-fluorophenyl)pyrrolidine-1,2-dicarboxylate (CID 158915202) is 1-O-tert-butyl 2-O-ethyl 2-(3-fluorophenyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl 2-(3-fluorophenyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl 2-(3-fluorophenyl)pyrrolidine-1,2-dicarboxylate is CCOC(=O)C1(c2cccc(F)c2)CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl 2-(3-fluorophenyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is JHDJOFDVIHTWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FNO4/c1-5-23-15(21)18(13-8-6-9-14(19)12-13)10-7-11-20(18)16(22)24-17(2,3)4/h6,8-9,12H,5,7,10-11H2,1-4H3.
What are the key properties of 1-O-tert-butyl 2-O-ethyl 2-(3-fluorophenyl)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl 2-(3-fluorophenyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 337.39 g/mol, XLogP of 3.62, 3 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-ethyl 2-(3-fluorophenyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 158915202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).