2-[2-benzyl-1-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-3-yl]oxyacetic acid

C25H27N3O5 — CID 19439045

IUPAC2-[2-benzyl-1-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-3-yl]oxyacetic acid
SMILESN#Cc1ccc(N2CC(CN3CCCC(OCC(=O)O)C3Cc3ccccc3)OC2=O)cc1
InChIInChI=1S/C25H27N3O5/c26-14-19-8-10-20(11-9-19)28-16-21(33-25(28)31)15-27-12-4-7-23(32-17-24(29)30)22(27)13-18-5-2-1-3-6-18/h1-3,5-6,8-11,21-23H,4,7,12-13,15-17H2,(H,29,30)
InChIKeyYDNQWYMMBHDKIX-UHFFFAOYSA-N
MW449.51 g/mol
LogP3.06
Rot. Bonds8

About 2-[2-benzyl-1-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-3-yl]oxyacetic acid

2-[2-benzyl-1-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-3-yl]oxyacetic acid (PubChem CID 19439045) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is 2-[2-benzyl-1-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[2-benzyl-1-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-3-yl]oxyacetic acid
PubChem CID19439045
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name2-[2-benzyl-1-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-3-yl]oxyacetic acid
SMILESN#Cc1ccc(N2CC(CN3CCCC(OCC(=O)O)C3Cc3ccccc3)OC2=O)cc1
InChIInChI=1S/C25H27N3O5/c26-14-19-8-10-20(11-9-19)28-16-21(33-25(28)31)15-27-12-4-7-23(32-17-24(29)30)22(27)13-18-5-2-1-3-6-18/h1-3,5-6,8-11,21-23H,4,7,12-13,15-17H2,(H,29,30)
InChIKeyYDNQWYMMBHDKIX-UHFFFAOYSA-N
XLogP3.06
TPSA103.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-benzyl-1-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[2-benzyl-1-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-3-yl]oxyacetic acid (CID 19439045) is 2-[2-benzyl-1-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[2-benzyl-1-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[2-benzyl-1-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-3-yl]oxyacetic acid is N#Cc1ccc(N2CC(CN3CCCC(OCC(=O)O)C3Cc3ccccc3)OC2=O)cc1.
What is the InChIKey of 2-[2-benzyl-1-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-3-yl]oxyacetic acid?
The InChIKey is YDNQWYMMBHDKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5/c26-14-19-8-10-20(11-9-19)28-16-21(33-25(28)31)15-27-12-4-7-23(32-17-24(29)30)22(27)13-18-5-2-1-3-6-18/h1-3,5-6,8-11,21-23H,4,7,12-13,15-17H2,(H,29,30).
What are the key properties of 2-[2-benzyl-1-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-3-yl]oxyacetic acid?
2-[2-benzyl-1-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-3-yl]oxyacetic acid has a molecular weight of 449.51 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-benzyl-1-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-3-yl]oxyacetic acid is sourced from PubChem (CID 19439045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).