1-O-tert-butyl 2-O-methyl (2S,4E)-4-[(3-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylate

C18H22FNO4 — CID 59166746

IUPAC1-O-tert-butyl 2-O-methyl (2S,4E)-4-[(3-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C/C(=C\c2cccc(F)c2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H22FNO4/c1-18(2,3)24-17(22)20-11-13(10-15(20)16(21)23-4)8-12-6-5-7-14(19)9-12/h5-9,15H,10-11H2,1-4H3/b13-8+/t15-/m0/s1
InChIKeyQYCADFDKHXCXGK-NRUITVPNSA-N
MW335.38 g/mol
LogP3.39
Rot. Bonds2

About 1-O-tert-butyl 2-O-methyl (2S,4E)-4-[(3-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4E)-4-[(3-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylate (PubChem CID 59166746) has the molecular formula C18H22FNO4 and a molecular weight of 335.38 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4E)-4-[(3-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4E)-4-[(3-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylate
PubChem CID59166746
Molecular FormulaC18H22FNO4
Molecular Weight335.38 g/mol
Exact Mass335.15
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4E)-4-[(3-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C/C(=C\c2cccc(F)c2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H22FNO4/c1-18(2,3)24-17(22)20-11-13(10-15(20)16(21)23-4)8-12-6-5-7-14(19)9-12/h5-9,15H,10-11H2,1-4H3/b13-8+/t15-/m0/s1
InChIKeyQYCADFDKHXCXGK-NRUITVPNSA-N
XLogP3.39
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 53.39
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,4E)-4-[(3-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4E)-4-[(3-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylate (CID 59166746) is 1-O-tert-butyl 2-O-methyl (2S,4E)-4-[(3-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4E)-4-[(3-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4E)-4-[(3-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C/C(=C\c2cccc(F)c2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4E)-4-[(3-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylate?
The InChIKey is QYCADFDKHXCXGK-NRUITVPNSA-N. The full InChI is InChI=1S/C18H22FNO4/c1-18(2,3)24-17(22)20-11-13(10-15(20)16(21)23-4)8-12-6-5-7-14(19)9-12/h5-9,15H,10-11H2,1-4H3/b13-8+/t15-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4E)-4-[(3-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4E)-4-[(3-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylate has a molecular weight of 335.38 g/mol, XLogP of 3.39, 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 2-O-methyl (2S,4E)-4-[(3-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 59166746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).