3-O-tert-butyl 5-O-methyl (4S,5S)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate

C18H25NO5 — CID 57020377

IUPAC3-O-tert-butyl 5-O-methyl (4S,5S)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate
SMILESCOC(=O)[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1c1ccccc1
InChIInChI=1S/C18H25NO5/c1-17(2,3)24-16(21)19-13(12-10-8-7-9-11-12)14(15(20)22-6)23-18(19,4)5/h7-11,13-14H,1-6H3/t13-,14-/m0/s1
InChIKeyJQJZUDSMRKCECN-KBPBESRZSA-N
MW335.40 g/mol
LogP3.27
Rot. Bonds2

About 3-O-tert-butyl 5-O-methyl (4S,5S)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate

3-O-tert-butyl 5-O-methyl (4S,5S)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate (PubChem CID 57020377) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is 3-O-tert-butyl 5-O-methyl (4S,5S)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 5-O-methyl (4S,5S)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate
PubChem CID57020377
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name3-O-tert-butyl 5-O-methyl (4S,5S)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate
SMILESCOC(=O)[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1c1ccccc1
InChIInChI=1S/C18H25NO5/c1-17(2,3)24-16(21)19-13(12-10-8-7-9-11-12)14(15(20)22-6)23-18(19,4)5/h7-11,13-14H,1-6H3/t13-,14-/m0/s1
InChIKeyJQJZUDSMRKCECN-KBPBESRZSA-N
XLogP3.27
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 5-O-methyl (4S,5S)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 5-O-methyl (4S,5S)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate (CID 57020377) is 3-O-tert-butyl 5-O-methyl (4S,5S)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 5-O-methyl (4S,5S)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 5-O-methyl (4S,5S)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate is COC(=O)[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1c1ccccc1.
What is the InChIKey of 3-O-tert-butyl 5-O-methyl (4S,5S)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate?
The InChIKey is JQJZUDSMRKCECN-KBPBESRZSA-N. The full InChI is InChI=1S/C18H25NO5/c1-17(2,3)24-16(21)19-13(12-10-8-7-9-11-12)14(15(20)22-6)23-18(19,4)5/h7-11,13-14H,1-6H3/t13-,14-/m0/s1.
What are the key properties of 3-O-tert-butyl 5-O-methyl (4S,5S)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate?
3-O-tert-butyl 5-O-methyl (4S,5S)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate has a molecular weight of 335.40 g/mol, XLogP of 3.27, 2 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-methyl (4S,5S)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate is sourced from PubChem (CID 57020377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).