tert-butyl 2-[4-[[3-[4-[(E)-N'-methoxycarbonylcarbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate

C23H33N5O6 — CID 22435037

IUPACtert-butyl 2-[4-[[3-[4-[(E)-N'-methoxycarbonylcarbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
SMILESCOC(=O)/N=C(/N)c1ccc(N2CC(CN3CCN(CC(=O)OC(C)(C)C)CC3)OC2=O)cc1
InChIInChI=1S/C23H33N5O6/c1-23(2,3)34-19(29)15-27-11-9-26(10-12-27)13-18-14-28(22(31)33-18)17-7-5-16(6-8-17)20(24)25-21(30)32-4/h5-8,18H,9-15H2,1-4H3,(H2,24,25,30)
InChIKeyBULANQUPAFXBNB-UHFFFAOYSA-N
MW475.55 g/mol
LogP1.44
Rot. Bonds6

About tert-butyl 2-[4-[[3-[4-[(E)-N'-methoxycarbonylcarbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate

tert-butyl 2-[4-[[3-[4-[(E)-N'-methoxycarbonylcarbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate (PubChem CID 22435037) has the molecular formula C23H33N5O6 and a molecular weight of 475.55 g/mol. Its IUPAC name is tert-butyl 2-[4-[[3-[4-[(E)-N'-methoxycarbonylcarbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[3-[4-[(E)-N'-methoxycarbonylcarbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
PubChem CID22435037
Molecular FormulaC23H33N5O6
Molecular Weight475.55 g/mol
Exact Mass475.24
IUPAC Nametert-butyl 2-[4-[[3-[4-[(E)-N'-methoxycarbonylcarbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
SMILESCOC(=O)/N=C(/N)c1ccc(N2CC(CN3CCN(CC(=O)OC(C)(C)C)CC3)OC2=O)cc1
InChIInChI=1S/C23H33N5O6/c1-23(2,3)34-19(29)15-27-11-9-26(10-12-27)13-18-14-28(22(31)33-18)17-7-5-16(6-8-17)20(24)25-21(30)32-4/h5-8,18H,9-15H2,1-4H3,(H2,24,25,30)
InChIKeyBULANQUPAFXBNB-UHFFFAOYSA-N
XLogP1.44
TPSA127.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl 2-[4-[[3-[4-[(E)-N'-methoxycarbonylcarbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[3-[4-[(E)-N'-methoxycarbonylcarbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[4-[[3-[4-[(E)-N'-methoxycarbonylcarbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate (CID 22435037) is tert-butyl 2-[4-[[3-[4-[(E)-N'-methoxycarbonylcarbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[[3-[4-[(E)-N'-methoxycarbonylcarbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-[[3-[4-[(E)-N'-methoxycarbonylcarbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate is COC(=O)/N=C(/N)c1ccc(N2CC(CN3CCN(CC(=O)OC(C)(C)C)CC3)OC2=O)cc1.
What is the InChIKey of tert-butyl 2-[4-[[3-[4-[(E)-N'-methoxycarbonylcarbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate?
The InChIKey is BULANQUPAFXBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O6/c1-23(2,3)34-19(29)15-27-11-9-26(10-12-27)13-18-14-28(22(31)33-18)17-7-5-16(6-8-17)20(24)25-21(30)32-4/h5-8,18H,9-15H2,1-4H3,(H2,24,25,30).
What are the key properties of tert-butyl 2-[4-[[3-[4-[(E)-N'-methoxycarbonylcarbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate?
tert-butyl 2-[4-[[3-[4-[(E)-N'-methoxycarbonylcarbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate has a molecular weight of 475.55 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[3-[4-[(E)-N'-methoxycarbonylcarbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate is sourced from PubChem (CID 22435037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).