ethyl 4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazine-2-carboxylate

C18H22N4O4 — CID 19439162

IUPACethyl 4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazine-2-carboxylate
SMILESCCOC(=O)C1CN(CC2CN(c3ccc(C#N)cc3)C(=O)O2)CCN1
InChIInChI=1S/C18H22N4O4/c1-2-25-17(23)16-12-21(8-7-20-16)10-15-11-22(18(24)26-15)14-5-3-13(9-19)4-6-14/h3-6,15-16,20H,2,7-8,10-12H2,1H3
InChIKeyKHBCHWTVYGDGKO-UHFFFAOYSA-N
MW358.40 g/mol
LogP0.72
Rot. Bonds5

About ethyl 4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazine-2-carboxylate

ethyl 4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazine-2-carboxylate (PubChem CID 19439162) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is ethyl 4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazine-2-carboxylate
PubChem CID19439162
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Nameethyl 4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazine-2-carboxylate
SMILESCCOC(=O)C1CN(CC2CN(c3ccc(C#N)cc3)C(=O)O2)CCN1
InChIInChI=1S/C18H22N4O4/c1-2-25-17(23)16-12-21(8-7-20-16)10-15-11-22(18(24)26-15)14-5-3-13(9-19)4-6-14/h3-6,15-16,20H,2,7-8,10-12H2,1H3
InChIKeyKHBCHWTVYGDGKO-UHFFFAOYSA-N
XLogP0.72
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[4-[[3-[4-(aminomethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-2-yl] ethyl carbonate
CID 22078378
tert-butyl 2-[4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
CID 54276577
ethyl (3R)-1-[[(5S)-2-oxo-3-phenyl-1,3-oxazolidin-5-yl]methyl]piperidine-3-carboxylate
CID 98765968
benzyl [1-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-3-yl] carbonate
CID 67589610
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
1-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 19439069
[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl 2-(azetidin-3-yloxy)acetate
CID 150287256
4-[2-oxo-5-[(2-oxo-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]-1,3-oxazolidin-3-yl]benzonitrile
CID 19439148
ethyl 1-[[3-(4-aminophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-2-carboxylate
CID 151204271
tert-butyl 4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]piperidine-1-carboxylate
CID 50992297
methyl 2-[4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]-2-(2-methoxy-2-oxoethyl)phenyl]acetate
CID 19356352
methyl 2-[3-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]thiophen-2-yl]acetate
CID 19356331

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazine-2-carboxylate?
The IUPAC name of ethyl 4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazine-2-carboxylate (CID 19439162) is ethyl 4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazine-2-carboxylate.
What is the SMILES notation for ethyl 4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazine-2-carboxylate?
The canonical SMILES for ethyl 4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazine-2-carboxylate is CCOC(=O)C1CN(CC2CN(c3ccc(C#N)cc3)C(=O)O2)CCN1.
What is the InChIKey of ethyl 4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazine-2-carboxylate?
The InChIKey is KHBCHWTVYGDGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-2-25-17(23)16-12-21(8-7-20-16)10-15-11-22(18(24)26-15)14-5-3-13(9-19)4-6-14/h3-6,15-16,20H,2,7-8,10-12H2,1H3.
What are the key properties of ethyl 4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazine-2-carboxylate?
ethyl 4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazine-2-carboxylate has a molecular weight of 358.40 g/mol, XLogP of 0.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazine-2-carboxylate is sourced from PubChem (CID 19439162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).