2-O-tert-butyl 4-O-ethyl (3R,4R,5S)-5-(2-ethoxy-2-oxoethyl)-3-(2-phenylethyl)-1,2-oxazolidine-2,4-dicarboxylate

C23H33NO7 — CID 134997647

IUPAC2-O-tert-butyl 4-O-ethyl (3R,4R,5S)-5-(2-ethoxy-2-oxoethyl)-3-(2-phenylethyl)-1,2-oxazolidine-2,4-dicarboxylate
SMILESCCOC(=O)C[C@@H]1ON(C(=O)OC(C)(C)C)[C@H](CCc2ccccc2)[C@H]1C(=O)OCC
InChIInChI=1S/C23H33NO7/c1-6-28-19(25)15-18-20(21(26)29-7-2)17(14-13-16-11-9-8-10-12-16)24(31-18)22(27)30-23(3,4)5/h8-12,17-18,20H,6-7,13-15H2,1-5H3/t17-,18+,20-/m1/s1
InChIKeyRTCWZWIDMUZXBN-WSTZPKSXSA-N
MW435.52 g/mol
LogP3.67
Rot. Bonds8

About 2-O-tert-butyl 4-O-ethyl (3R,4R,5S)-5-(2-ethoxy-2-oxoethyl)-3-(2-phenylethyl)-1,2-oxazolidine-2,4-dicarboxylate

2-O-tert-butyl 4-O-ethyl (3R,4R,5S)-5-(2-ethoxy-2-oxoethyl)-3-(2-phenylethyl)-1,2-oxazolidine-2,4-dicarboxylate (PubChem CID 134997647) has the molecular formula C23H33NO7 and a molecular weight of 435.52 g/mol. Its IUPAC name is 2-O-tert-butyl 4-O-ethyl (3R,4R,5S)-5-(2-ethoxy-2-oxoethyl)-3-(2-phenylethyl)-1,2-oxazolidine-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 4-O-ethyl (3R,4R,5S)-5-(2-ethoxy-2-oxoethyl)-3-(2-phenylethyl)-1,2-oxazolidine-2,4-dicarboxylate
PubChem CID134997647
Molecular FormulaC23H33NO7
Molecular Weight435.52 g/mol
Exact Mass435.23
IUPAC Name2-O-tert-butyl 4-O-ethyl (3R,4R,5S)-5-(2-ethoxy-2-oxoethyl)-3-(2-phenylethyl)-1,2-oxazolidine-2,4-dicarboxylate
SMILESCCOC(=O)C[C@@H]1ON(C(=O)OC(C)(C)C)[C@H](CCc2ccccc2)[C@H]1C(=O)OCC
InChIInChI=1S/C23H33NO7/c1-6-28-19(25)15-18-20(21(26)29-7-2)17(14-13-16-11-9-8-10-12-16)24(31-18)22(27)30-23(3,4)5/h8-12,17-18,20H,6-7,13-15H2,1-5H3/t17-,18+,20-/m1/s1
InChIKeyRTCWZWIDMUZXBN-WSTZPKSXSA-N
XLogP3.67
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-O-tert-butyl 4-O-ethyl (3R,4R,5S)-5-(2-ethoxy-2-oxoethyl)-3-(2-phenylethyl)-1,2-oxazolidine-2,4-dicarboxylate 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 2-O-tert-butyl 4-O-ethyl (3R,4R,5S)-5-(2-ethoxy-2-oxoethyl)-3-(2-phenylethyl)-1,2-oxazolidine-2,4-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 4-O-ethyl (3R,4R,5S)-5-(2-ethoxy-2-oxoethyl)-3-(2-phenylethyl)-1,2-oxazolidine-2,4-dicarboxylate (CID 134997647) is 2-O-tert-butyl 4-O-ethyl (3R,4R,5S)-5-(2-ethoxy-2-oxoethyl)-3-(2-phenylethyl)-1,2-oxazolidine-2,4-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 4-O-ethyl (3R,4R,5S)-5-(2-ethoxy-2-oxoethyl)-3-(2-phenylethyl)-1,2-oxazolidine-2,4-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 4-O-ethyl (3R,4R,5S)-5-(2-ethoxy-2-oxoethyl)-3-(2-phenylethyl)-1,2-oxazolidine-2,4-dicarboxylate is CCOC(=O)C[C@@H]1ON(C(=O)OC(C)(C)C)[C@H](CCc2ccccc2)[C@H]1C(=O)OCC.
What is the InChIKey of 2-O-tert-butyl 4-O-ethyl (3R,4R,5S)-5-(2-ethoxy-2-oxoethyl)-3-(2-phenylethyl)-1,2-oxazolidine-2,4-dicarboxylate?
The InChIKey is RTCWZWIDMUZXBN-WSTZPKSXSA-N. The full InChI is InChI=1S/C23H33NO7/c1-6-28-19(25)15-18-20(21(26)29-7-2)17(14-13-16-11-9-8-10-12-16)24(31-18)22(27)30-23(3,4)5/h8-12,17-18,20H,6-7,13-15H2,1-5H3/t17-,18+,20-/m1/s1.
What are the key properties of 2-O-tert-butyl 4-O-ethyl (3R,4R,5S)-5-(2-ethoxy-2-oxoethyl)-3-(2-phenylethyl)-1,2-oxazolidine-2,4-dicarboxylate?
2-O-tert-butyl 4-O-ethyl (3R,4R,5S)-5-(2-ethoxy-2-oxoethyl)-3-(2-phenylethyl)-1,2-oxazolidine-2,4-dicarboxylate has a molecular weight of 435.52 g/mol, XLogP of 3.67, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 4-O-ethyl (3R,4R,5S)-5-(2-ethoxy-2-oxoethyl)-3-(2-phenylethyl)-1,2-oxazolidine-2,4-dicarboxylate is sourced from PubChem (CID 134997647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).