tert-butyl 2-[4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate

C21H28N4O4 — CID 54276577

IUPACtert-butyl 2-[4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCN(CC2CN(c3ccc(C#N)cc3)C(=O)O2)CC1
InChIInChI=1S/C21H28N4O4/c1-21(2,3)29-19(26)15-24-10-8-23(9-11-24)13-18-14-25(20(27)28-18)17-6-4-16(12-22)5-7-17/h4-7,18H,8-11,13-15H2,1-3H3
InChIKeyRNVDLCXEDZPAOF-UHFFFAOYSA-N
MW400.48 g/mol
LogP1.84
Rot. Bonds5

About tert-butyl 2-[4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate

tert-butyl 2-[4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate (PubChem CID 54276577) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is tert-butyl 2-[4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
PubChem CID54276577
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Nametert-butyl 2-[4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCN(CC2CN(c3ccc(C#N)cc3)C(=O)O2)CC1
InChIInChI=1S/C21H28N4O4/c1-21(2,3)29-19(26)15-24-10-8-23(9-11-24)13-18-14-25(20(27)28-18)17-6-4-16(12-22)5-7-17/h4-7,18H,8-11,13-15H2,1-3H3
InChIKeyRNVDLCXEDZPAOF-UHFFFAOYSA-N
XLogP1.84
TPSA86.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate with MolForge

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Related Compounds

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
tert-butyl 4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]piperidine-1-carboxylate
CID 50992297
tert-butyl 4-[[(5S)-2-oxo-3-phenyl-1,3-oxazolidin-5-yl]methyl]piperazine-1-carboxylate
CID 99646556
ethyl 4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazine-2-carboxylate
CID 19439162
[3-[4-(N-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate;tert-butyl 2-[4-[[3-[4-(N-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
CID 173267597
[1-[[3-(4-aminophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-4-yl] tert-butyl carbonate
CID 22078367
4-[2-oxo-5-[(2-oxo-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]-1,3-oxazolidin-3-yl]benzonitrile
CID 19439148
1-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 19439069
benzyl [1-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-3-yl] carbonate
CID 67589610
tert-butyl N-[(3S)-1-[[(5R)-2-oxo-3-phenyl-1,3-oxazolidin-5-yl]methyl]pyrrolidin-3-yl]carbamate
CID 99770604
tert-butyl N-[(3R)-1-[[(5S)-2-oxo-3-phenyl-1,3-oxazolidin-5-yl]methyl]pyrrolidin-3-yl]carbamate
CID 100612823
methyl 2-[4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]-2-(2-methoxy-2-oxoethyl)phenyl]acetate
CID 19356352

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate (CID 54276577) is tert-butyl 2-[4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate is CC(C)(C)OC(=O)CN1CCN(CC2CN(c3ccc(C#N)cc3)C(=O)O2)CC1.
What is the InChIKey of tert-butyl 2-[4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate?
The InChIKey is RNVDLCXEDZPAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-21(2,3)29-19(26)15-24-10-8-23(9-11-24)13-18-14-25(20(27)28-18)17-6-4-16(12-22)5-7-17/h4-7,18H,8-11,13-15H2,1-3H3.
What are the key properties of tert-butyl 2-[4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate?
tert-butyl 2-[4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate has a molecular weight of 400.48 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate is sourced from PubChem (CID 54276577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).