methyl (2S,4S)-1-[2-(4-fluorophenyl)propyl]-4-hydroxypyrrolidine-2-carboxylate

C15H20FNO3 — CID 91650663

IUPACmethyl (2S,4S)-1-[2-(4-fluorophenyl)propyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O)CN1CC(C)c1ccc(F)cc1
InChIInChI=1S/C15H20FNO3/c1-10(11-3-5-12(16)6-4-11)8-17-9-13(18)7-14(17)15(19)20-2/h3-6,10,13-14,18H,7-9H2,1-2H3/t10?,13-,14-/m0/s1
InChIKeyZJGIRJFYBOTKTP-RYQGGHCKSA-N
MW281.33 g/mol
LogP1.54
Rot. Bonds4

About methyl (2S,4S)-1-[2-(4-fluorophenyl)propyl]-4-hydroxypyrrolidine-2-carboxylate

methyl (2S,4S)-1-[2-(4-fluorophenyl)propyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 91650663) has the molecular formula C15H20FNO3 and a molecular weight of 281.33 g/mol. Its IUPAC name is methyl (2S,4S)-1-[2-(4-fluorophenyl)propyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-1-[2-(4-fluorophenyl)propyl]-4-hydroxypyrrolidine-2-carboxylate
PubChem CID91650663
Molecular FormulaC15H20FNO3
Molecular Weight281.33 g/mol
Exact Mass281.14
IUPAC Namemethyl (2S,4S)-1-[2-(4-fluorophenyl)propyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O)CN1CC(C)c1ccc(F)cc1
InChIInChI=1S/C15H20FNO3/c1-10(11-3-5-12(16)6-4-11)8-17-9-13(18)7-14(17)15(19)20-2/h3-6,10,13-14,18H,7-9H2,1-2H3/t10?,13-,14-/m0/s1
InChIKeyZJGIRJFYBOTKTP-RYQGGHCKSA-N
XLogP1.54
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-1-[2-(4-fluorophenyl)propyl]-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-1-[2-(4-fluorophenyl)propyl]-4-hydroxypyrrolidine-2-carboxylate (CID 91650663) is methyl (2S,4S)-1-[2-(4-fluorophenyl)propyl]-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-1-[2-(4-fluorophenyl)propyl]-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-1-[2-(4-fluorophenyl)propyl]-4-hydroxypyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](O)CN1CC(C)c1ccc(F)cc1.
What is the InChIKey of methyl (2S,4S)-1-[2-(4-fluorophenyl)propyl]-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is ZJGIRJFYBOTKTP-RYQGGHCKSA-N. The full InChI is InChI=1S/C15H20FNO3/c1-10(11-3-5-12(16)6-4-11)8-17-9-13(18)7-14(17)15(19)20-2/h3-6,10,13-14,18H,7-9H2,1-2H3/t10?,13-,14-/m0/s1.
What are the key properties of methyl (2S,4S)-1-[2-(4-fluorophenyl)propyl]-4-hydroxypyrrolidine-2-carboxylate?
methyl (2S,4S)-1-[2-(4-fluorophenyl)propyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 281.33 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-1-[2-(4-fluorophenyl)propyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 91650663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).