methyl (2R)-2-[1-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]piperidin-4-yl]-2-hydroxyacetate

C18H22FN3O3 — CID 97151819

IUPACmethyl (2R)-2-[1-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]piperidin-4-yl]-2-hydroxyacetate
SMILESCOC(=O)[C@H](O)C1CCN(Cc2cnn(-c3ccc(F)cc3)c2)CC1
InChIInChI=1S/C18H22FN3O3/c1-25-18(24)17(23)14-6-8-21(9-7-14)11-13-10-20-22(12-13)16-4-2-15(19)3-5-16/h2-5,10,12,14,17,23H,6-9,11H2,1H3/t17-/m1/s1
InChIKeyIDLHPDLFNFFFSJ-QGZVFWFLSA-N
MW347.39 g/mol
LogP1.76
Rot. Bonds5

About methyl (2R)-2-[1-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]piperidin-4-yl]-2-hydroxyacetate

methyl (2R)-2-[1-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]piperidin-4-yl]-2-hydroxyacetate (PubChem CID 97151819) has the molecular formula C18H22FN3O3 and a molecular weight of 347.39 g/mol. Its IUPAC name is methyl (2R)-2-[1-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]piperidin-4-yl]-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl (2R)-2-[1-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]piperidin-4-yl]-2-hydroxyacetate
PubChem CID97151819
Molecular FormulaC18H22FN3O3
Molecular Weight347.39 g/mol
Exact Mass347.16
IUPAC Namemethyl (2R)-2-[1-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]piperidin-4-yl]-2-hydroxyacetate
SMILESCOC(=O)[C@H](O)C1CCN(Cc2cnn(-c3ccc(F)cc3)c2)CC1
InChIInChI=1S/C18H22FN3O3/c1-25-18(24)17(23)14-6-8-21(9-7-14)11-13-10-20-22(12-13)16-4-2-15(19)3-5-16/h2-5,10,12,14,17,23H,6-9,11H2,1H3/t17-/m1/s1
InChIKeyIDLHPDLFNFFFSJ-QGZVFWFLSA-N
XLogP1.76
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[1-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]piperidin-4-yl]-2-hydroxyacetate?
The IUPAC name of methyl (2R)-2-[1-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]piperidin-4-yl]-2-hydroxyacetate (CID 97151819) is methyl (2R)-2-[1-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]piperidin-4-yl]-2-hydroxyacetate.
What is the SMILES notation for methyl (2R)-2-[1-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]piperidin-4-yl]-2-hydroxyacetate?
The canonical SMILES for methyl (2R)-2-[1-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]piperidin-4-yl]-2-hydroxyacetate is COC(=O)[C@H](O)C1CCN(Cc2cnn(-c3ccc(F)cc3)c2)CC1.
What is the InChIKey of methyl (2R)-2-[1-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]piperidin-4-yl]-2-hydroxyacetate?
The InChIKey is IDLHPDLFNFFFSJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H22FN3O3/c1-25-18(24)17(23)14-6-8-21(9-7-14)11-13-10-20-22(12-13)16-4-2-15(19)3-5-16/h2-5,10,12,14,17,23H,6-9,11H2,1H3/t17-/m1/s1.
What are the key properties of methyl (2R)-2-[1-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]piperidin-4-yl]-2-hydroxyacetate?
methyl (2R)-2-[1-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]piperidin-4-yl]-2-hydroxyacetate has a molecular weight of 347.39 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[1-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]piperidin-4-yl]-2-hydroxyacetate is sourced from PubChem (CID 97151819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).