1-O-tert-butyl 4-O-ethyl 3-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]piperidine-1,4-dicarboxylate

C22H30N2O6 — CID 176684694

IUPAC1-O-tert-butyl 4-O-ethyl 3-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]piperidine-1,4-dicarboxylate
SMILESCCOC(=O)C1CCN(C(=O)OC(C)(C)C)CC1c1cccc(N2CCOC2=O)c1
InChIInChI=1S/C22H30N2O6/c1-5-28-19(25)17-9-10-23(20(26)30-22(2,3)4)14-18(17)15-7-6-8-16(13-15)24-11-12-29-21(24)27/h6-8,13,17-18H,5,9-12,14H2,1-4H3
InChIKeyWAGXORUOVKNTCK-UHFFFAOYSA-N
MW418.49 g/mol
LogP3.55
Rot. Bonds4

About 1-O-tert-butyl 4-O-ethyl 3-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]piperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-ethyl 3-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]piperidine-1,4-dicarboxylate (PubChem CID 176684694) has the molecular formula C22H30N2O6 and a molecular weight of 418.49 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-ethyl 3-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-ethyl 3-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]piperidine-1,4-dicarboxylate
PubChem CID176684694
Molecular FormulaC22H30N2O6
Molecular Weight418.49 g/mol
Exact Mass418.21
IUPAC Name1-O-tert-butyl 4-O-ethyl 3-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]piperidine-1,4-dicarboxylate
SMILESCCOC(=O)C1CCN(C(=O)OC(C)(C)C)CC1c1cccc(N2CCOC2=O)c1
InChIInChI=1S/C22H30N2O6/c1-5-28-19(25)17-9-10-23(20(26)30-22(2,3)4)14-18(17)15-7-6-8-16(13-15)24-11-12-29-21(24)27/h6-8,13,17-18H,5,9-12,14H2,1-4H3
InChIKeyWAGXORUOVKNTCK-UHFFFAOYSA-N
XLogP3.55
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-O-tert-butyl 4-O-ethyl 3-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-ethyl 3-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]piperidine-1,4-dicarboxylate (CID 176684694) is 1-O-tert-butyl 4-O-ethyl 3-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-ethyl 3-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-ethyl 3-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]piperidine-1,4-dicarboxylate is CCOC(=O)C1CCN(C(=O)OC(C)(C)C)CC1c1cccc(N2CCOC2=O)c1.
What is the InChIKey of 1-O-tert-butyl 4-O-ethyl 3-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]piperidine-1,4-dicarboxylate?
The InChIKey is WAGXORUOVKNTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O6/c1-5-28-19(25)17-9-10-23(20(26)30-22(2,3)4)14-18(17)15-7-6-8-16(13-15)24-11-12-29-21(24)27/h6-8,13,17-18H,5,9-12,14H2,1-4H3.
What are the key properties of 1-O-tert-butyl 4-O-ethyl 3-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]piperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-ethyl 3-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]piperidine-1,4-dicarboxylate has a molecular weight of 418.49 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-ethyl 3-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]piperidine-1,4-dicarboxylate is sourced from PubChem (CID 176684694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).