1-O-tert-butyl 2-O-phenacyl (2S,4S)-4-fluoropyrrolidine-1,2-dicarboxylate

C18H22FNO5 — CID 11221870

IUPAC1-O-tert-butyl 2-O-phenacyl (2S,4S)-4-fluoropyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1C(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C18H22FNO5/c1-18(2,3)25-17(23)20-10-13(19)9-14(20)16(22)24-11-15(21)12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3/t13-,14-/m0/s1
InChIKeyJWUNOYCYUIFKIN-KBPBESRZSA-N
MW351.37 g/mol
LogP2.76
Rot. Bonds4

About 1-O-tert-butyl 2-O-phenacyl (2S,4S)-4-fluoropyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-phenacyl (2S,4S)-4-fluoropyrrolidine-1,2-dicarboxylate (PubChem CID 11221870) has the molecular formula C18H22FNO5 and a molecular weight of 351.37 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-phenacyl (2S,4S)-4-fluoropyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-phenacyl (2S,4S)-4-fluoropyrrolidine-1,2-dicarboxylate
PubChem CID11221870
Molecular FormulaC18H22FNO5
Molecular Weight351.37 g/mol
Exact Mass351.15
IUPAC Name1-O-tert-butyl 2-O-phenacyl (2S,4S)-4-fluoropyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1C(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C18H22FNO5/c1-18(2,3)25-17(23)20-10-13(19)9-14(20)16(22)24-11-15(21)12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3/t13-,14-/m0/s1
InChIKeyJWUNOYCYUIFKIN-KBPBESRZSA-N
XLogP2.76
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-phenacyl (2S,4S)-4-fluoropyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-phenacyl (2S,4S)-4-fluoropyrrolidine-1,2-dicarboxylate (CID 11221870) is 1-O-tert-butyl 2-O-phenacyl (2S,4S)-4-fluoropyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-phenacyl (2S,4S)-4-fluoropyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-phenacyl (2S,4S)-4-fluoropyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1C(=O)OCC(=O)c1ccccc1.
What is the InChIKey of 1-O-tert-butyl 2-O-phenacyl (2S,4S)-4-fluoropyrrolidine-1,2-dicarboxylate?
The InChIKey is JWUNOYCYUIFKIN-KBPBESRZSA-N. The full InChI is InChI=1S/C18H22FNO5/c1-18(2,3)25-17(23)20-10-13(19)9-14(20)16(22)24-11-15(21)12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-phenacyl (2S,4S)-4-fluoropyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-phenacyl (2S,4S)-4-fluoropyrrolidine-1,2-dicarboxylate has a molecular weight of 351.37 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-phenacyl (2S,4S)-4-fluoropyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 11221870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).