3-O-tert-butyl 5-O-ethyl (4S,5R)-2,2-diethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate

C21H31NO5 — CID 54436966

IUPAC3-O-tert-butyl 5-O-ethyl (4S,5R)-2,2-diethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate
SMILESCCOC(=O)[C@@H]1OC(CC)(CC)N(C(=O)OC(C)(C)C)[C@H]1c1ccccc1
InChIInChI=1S/C21H31NO5/c1-7-21(8-2)22(19(24)27-20(4,5)6)16(15-13-11-10-12-14-15)17(26-21)18(23)25-9-3/h10-14,16-17H,7-9H2,1-6H3/t16-,17+/m0/s1
InChIKeyWLKKJBLUHUBBGC-DLBZAZTESA-N
MW377.48 g/mol
LogP4.44
Rot. Bonds5

About 3-O-tert-butyl 5-O-ethyl (4S,5R)-2,2-diethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate

3-O-tert-butyl 5-O-ethyl (4S,5R)-2,2-diethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate (PubChem CID 54436966) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is 3-O-tert-butyl 5-O-ethyl (4S,5R)-2,2-diethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 5-O-ethyl (4S,5R)-2,2-diethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate
PubChem CID54436966
Molecular FormulaC21H31NO5
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Name3-O-tert-butyl 5-O-ethyl (4S,5R)-2,2-diethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate
SMILESCCOC(=O)[C@@H]1OC(CC)(CC)N(C(=O)OC(C)(C)C)[C@H]1c1ccccc1
InChIInChI=1S/C21H31NO5/c1-7-21(8-2)22(19(24)27-20(4,5)6)16(15-13-11-10-12-14-15)17(26-21)18(23)25-9-3/h10-14,16-17H,7-9H2,1-6H3/t16-,17+/m0/s1
InChIKeyWLKKJBLUHUBBGC-DLBZAZTESA-N
XLogP4.44
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-O-tert-butyl 5-O-ethyl (4S,5R)-2,2-diethyl-4-phenyl-1,3-oxazolidine-3,5-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 3-O-tert-butyl 5-O-ethyl (4S,5R)-2,2-diethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 5-O-ethyl (4S,5R)-2,2-diethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate (CID 54436966) is 3-O-tert-butyl 5-O-ethyl (4S,5R)-2,2-diethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 5-O-ethyl (4S,5R)-2,2-diethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 5-O-ethyl (4S,5R)-2,2-diethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate is CCOC(=O)[C@@H]1OC(CC)(CC)N(C(=O)OC(C)(C)C)[C@H]1c1ccccc1.
What is the InChIKey of 3-O-tert-butyl 5-O-ethyl (4S,5R)-2,2-diethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate?
The InChIKey is WLKKJBLUHUBBGC-DLBZAZTESA-N. The full InChI is InChI=1S/C21H31NO5/c1-7-21(8-2)22(19(24)27-20(4,5)6)16(15-13-11-10-12-14-15)17(26-21)18(23)25-9-3/h10-14,16-17H,7-9H2,1-6H3/t16-,17+/m0/s1.
What are the key properties of 3-O-tert-butyl 5-O-ethyl (4S,5R)-2,2-diethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate?
3-O-tert-butyl 5-O-ethyl (4S,5R)-2,2-diethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate has a molecular weight of 377.48 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 5-O-ethyl (4S,5R)-2,2-diethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate is sourced from PubChem (CID 54436966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).