diethyl 2-[4-[(2-oxo-1,3-oxazolidin-5-yl)methyl]piperazin-1-yl]butanedioate

C16H27N3O6 — CID 142674474

IUPACdiethyl 2-[4-[(2-oxo-1,3-oxazolidin-5-yl)methyl]piperazin-1-yl]butanedioate
SMILESCCOC(=O)CC(C(=O)OCC)N1CCN(CC2CNC(=O)O2)CC1
InChIInChI=1S/C16H27N3O6/c1-3-23-14(20)9-13(15(21)24-4-2)19-7-5-18(6-8-19)11-12-10-17-16(22)25-12/h12-13H,3-11H2,1-2H3,(H,17,22)
InChIKeyLKBSRRBNDHMYHG-UHFFFAOYSA-N
MW357.41 g/mol
LogP-0.40
Rot. Bonds8

About diethyl 2-[4-[(2-oxo-1,3-oxazolidin-5-yl)methyl]piperazin-1-yl]butanedioate

diethyl 2-[4-[(2-oxo-1,3-oxazolidin-5-yl)methyl]piperazin-1-yl]butanedioate (PubChem CID 142674474) has the molecular formula C16H27N3O6 and a molecular weight of 357.41 g/mol. Its IUPAC name is diethyl 2-[4-[(2-oxo-1,3-oxazolidin-5-yl)methyl]piperazin-1-yl]butanedioate.

Molecular Properties

Compound Namediethyl 2-[4-[(2-oxo-1,3-oxazolidin-5-yl)methyl]piperazin-1-yl]butanedioate
PubChem CID142674474
Molecular FormulaC16H27N3O6
Molecular Weight357.41 g/mol
Exact Mass357.19
IUPAC Namediethyl 2-[4-[(2-oxo-1,3-oxazolidin-5-yl)methyl]piperazin-1-yl]butanedioate
SMILESCCOC(=O)CC(C(=O)OCC)N1CCN(CC2CNC(=O)O2)CC1
InChIInChI=1S/C16H27N3O6/c1-3-23-14(20)9-13(15(21)24-4-2)19-7-5-18(6-8-19)11-12-10-17-16(22)25-12/h12-13H,3-11H2,1-2H3,(H,17,22)
InChIKeyLKBSRRBNDHMYHG-UHFFFAOYSA-N
XLogP-0.40
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[4-[(2-oxo-1,3-oxazolidin-5-yl)methyl]piperazin-1-yl]butanedioate?
The IUPAC name of diethyl 2-[4-[(2-oxo-1,3-oxazolidin-5-yl)methyl]piperazin-1-yl]butanedioate (CID 142674474) is diethyl 2-[4-[(2-oxo-1,3-oxazolidin-5-yl)methyl]piperazin-1-yl]butanedioate.
What is the SMILES notation for diethyl 2-[4-[(2-oxo-1,3-oxazolidin-5-yl)methyl]piperazin-1-yl]butanedioate?
The canonical SMILES for diethyl 2-[4-[(2-oxo-1,3-oxazolidin-5-yl)methyl]piperazin-1-yl]butanedioate is CCOC(=O)CC(C(=O)OCC)N1CCN(CC2CNC(=O)O2)CC1.
What is the InChIKey of diethyl 2-[4-[(2-oxo-1,3-oxazolidin-5-yl)methyl]piperazin-1-yl]butanedioate?
The InChIKey is LKBSRRBNDHMYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O6/c1-3-23-14(20)9-13(15(21)24-4-2)19-7-5-18(6-8-19)11-12-10-17-16(22)25-12/h12-13H,3-11H2,1-2H3,(H,17,22).
What are the key properties of diethyl 2-[4-[(2-oxo-1,3-oxazolidin-5-yl)methyl]piperazin-1-yl]butanedioate?
diethyl 2-[4-[(2-oxo-1,3-oxazolidin-5-yl)methyl]piperazin-1-yl]butanedioate has a molecular weight of 357.41 g/mol, XLogP of -0.40, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[4-[(2-oxo-1,3-oxazolidin-5-yl)methyl]piperazin-1-yl]butanedioate is sourced from PubChem (CID 142674474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).