methyl (2S,3S)-2-(4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylate

C12H14FNO3 — CID 11310975

IUPACmethyl (2S,3S)-2-(4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC[C@H](O)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C12H14FNO3/c1-17-12(16)14-7-6-10(15)11(14)8-2-4-9(13)5-3-8/h2-5,10-11,15H,6-7H2,1H3/t10-,11-/m0/s1
InChIKeyUMCLNBXCYVMAGI-QWRGUYRKSA-N
MW239.25 g/mol
LogP1.70
Rot. Bonds1

About methyl (2S,3S)-2-(4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylate

methyl (2S,3S)-2-(4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylate (PubChem CID 11310975) has the molecular formula C12H14FNO3 and a molecular weight of 239.25 g/mol. Its IUPAC name is methyl (2S,3S)-2-(4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-(4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylate
PubChem CID11310975
Molecular FormulaC12H14FNO3
Molecular Weight239.25 g/mol
Exact Mass239.10
IUPAC Namemethyl (2S,3S)-2-(4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC[C@H](O)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C12H14FNO3/c1-17-12(16)14-7-6-10(15)11(14)8-2-4-9(13)5-3-8/h2-5,10-11,15H,6-7H2,1H3/t10-,11-/m0/s1
InChIKeyUMCLNBXCYVMAGI-QWRGUYRKSA-N
XLogP1.70
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-(4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of methyl (2S,3S)-2-(4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylate (CID 11310975) is methyl (2S,3S)-2-(4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (2S,3S)-2-(4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for methyl (2S,3S)-2-(4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylate is COC(=O)N1CC[C@H](O)[C@@H]1c1ccc(F)cc1.
What is the InChIKey of methyl (2S,3S)-2-(4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylate?
The InChIKey is UMCLNBXCYVMAGI-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H14FNO3/c1-17-12(16)14-7-6-10(15)11(14)8-2-4-9(13)5-3-8/h2-5,10-11,15H,6-7H2,1H3/t10-,11-/m0/s1.
What are the key properties of methyl (2S,3S)-2-(4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylate?
methyl (2S,3S)-2-(4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylate has a molecular weight of 239.25 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-(4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 11310975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).