2-[1-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]azetidin-3-yl]oxyacetic acid;2-[4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid

C33H37N7O9 — CID 162220320

IUPAC2-[1-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]azetidin-3-yl]oxyacetic acid;2-[4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid
SMILESN#Cc1ccc(N2CC(CN3CC(OCC(=O)O)C3)OC2=O)cc1.N#Cc1ccc(N2CC(CN3CCN(CC(=O)O)CC3)OC2=O)cc1
InChIInChI=1S/C17H20N4O4.C16H17N3O5/c18-9-13-1-3-14(4-2-13)21-11-15(25-17(21)24)10-19-5-7-20(8-6-19)12-16(22)23;17-5-11-1-3-12(4-2-11)19-9-14(24-16(19)22)8-18-6-13(7-18)23-10-15(20)21/h1-4,15H,5-8,10-12H2,(H,22,23);1-4,13-14H,6-10H2,(H,20,21)
InChIKeyZUALPGCIFAZKEB-UHFFFAOYSA-N
MW675.70 g/mol
LogP1.25
Rot. Bonds11

About 2-[1-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]azetidin-3-yl]oxyacetic acid;2-[4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid

2-[1-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]azetidin-3-yl]oxyacetic acid;2-[4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid (PubChem CID 162220320) has the molecular formula C33H37N7O9 and a molecular weight of 675.70 g/mol. Its IUPAC name is 2-[1-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]azetidin-3-yl]oxyacetic acid;2-[4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]azetidin-3-yl]oxyacetic acid;2-[4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid
PubChem CID162220320
Molecular FormulaC33H37N7O9
Molecular Weight675.70 g/mol
Exact Mass675.27
IUPAC Name2-[1-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]azetidin-3-yl]oxyacetic acid;2-[4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid
SMILESN#Cc1ccc(N2CC(CN3CC(OCC(=O)O)C3)OC2=O)cc1.N#Cc1ccc(N2CC(CN3CCN(CC(=O)O)CC3)OC2=O)cc1
InChIInChI=1S/C17H20N4O4.C16H17N3O5/c18-9-13-1-3-14(4-2-13)21-11-15(25-17(21)24)10-19-5-7-20(8-6-19)12-16(22)23;17-5-11-1-3-12(4-2-11)19-9-14(24-16(19)22)8-18-6-13(7-18)23-10-15(20)21/h1-4,15H,5-8,10-12H2,(H,22,23);1-4,13-14H,6-10H2,(H,20,21)
InChIKeyZUALPGCIFAZKEB-UHFFFAOYSA-N
XLogP1.25
TPSA200.21 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.70
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-[1-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]azetidin-3-yl]oxyacetic acid;2-[4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]azetidin-3-yl]oxyacetic acid;2-[4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[1-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]azetidin-3-yl]oxyacetic acid;2-[4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid (CID 162220320) is 2-[1-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]azetidin-3-yl]oxyacetic acid;2-[4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[1-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]azetidin-3-yl]oxyacetic acid;2-[4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[1-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]azetidin-3-yl]oxyacetic acid;2-[4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid is N#Cc1ccc(N2CC(CN3CC(OCC(=O)O)C3)OC2=O)cc1.N#Cc1ccc(N2CC(CN3CCN(CC(=O)O)CC3)OC2=O)cc1.
What is the InChIKey of 2-[1-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]azetidin-3-yl]oxyacetic acid;2-[4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid?
The InChIKey is ZUALPGCIFAZKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4.C16H17N3O5/c18-9-13-1-3-14(4-2-13)21-11-15(25-17(21)24)10-19-5-7-20(8-6-19)12-16(22)23;17-5-11-1-3-12(4-2-11)19-9-14(24-16(19)22)8-18-6-13(7-18)23-10-15(20)21/h1-4,15H,5-8,10-12H2,(H,22,23);1-4,13-14H,6-10H2,(H,20,21).
What are the key properties of 2-[1-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]azetidin-3-yl]oxyacetic acid;2-[4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid?
2-[1-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]azetidin-3-yl]oxyacetic acid;2-[4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid has a molecular weight of 675.70 g/mol, XLogP of 1.25, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]azetidin-3-yl]oxyacetic acid;2-[4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 162220320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).