methyl (2S,4R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate

C16H18FN3O3 — CID 46989231

IUPACmethyl (2S,4R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1Cc1cn[nH]c1-c1ccc(F)cc1
InChIInChI=1S/C16H18FN3O3/c1-23-16(22)14-6-13(21)9-20(14)8-11-7-18-19-15(11)10-2-4-12(17)5-3-10/h2-5,7,13-14,21H,6,8-9H2,1H3,(H,18,19)/t13-,14+/m1/s1
InChIKeyYEIHENXVTAIUJH-KGLIPLIRSA-N
MW319.34 g/mol
LogP1.32
Rot. Bonds4

About methyl (2S,4R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate

methyl (2S,4R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 46989231) has the molecular formula C16H18FN3O3 and a molecular weight of 319.34 g/mol. Its IUPAC name is methyl (2S,4R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate
PubChem CID46989231
Molecular FormulaC16H18FN3O3
Molecular Weight319.34 g/mol
Exact Mass319.13
IUPAC Namemethyl (2S,4R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1Cc1cn[nH]c1-c1ccc(F)cc1
InChIInChI=1S/C16H18FN3O3/c1-23-16(22)14-6-13(21)9-20(14)8-11-7-18-19-15(11)10-2-4-12(17)5-3-10/h2-5,7,13-14,21H,6,8-9H2,1H3,(H,18,19)/t13-,14+/m1/s1
InChIKeyYEIHENXVTAIUJH-KGLIPLIRSA-N
XLogP1.32
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate (CID 46989231) is methyl (2S,4R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](O)CN1Cc1cn[nH]c1-c1ccc(F)cc1.
What is the InChIKey of methyl (2S,4R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is YEIHENXVTAIUJH-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H18FN3O3/c1-23-16(22)14-6-13(21)9-20(14)8-11-7-18-19-15(11)10-2-4-12(17)5-3-10/h2-5,7,13-14,21H,6,8-9H2,1H3,(H,18,19)/t13-,14+/m1/s1.
What are the key properties of methyl (2S,4R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate?
methyl (2S,4R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 319.34 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 46989231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).