3-O-tert-butyl 4-O,5-O-dimethyl (4S,5S)-1,3-oxazolidine-3,4,5-tricarboxylate

C12H19NO7 — CID 164608569

IUPAC3-O-tert-butyl 4-O,5-O-dimethyl (4S,5S)-1,3-oxazolidine-3,4,5-tricarboxylate
SMILESCOC(=O)[C@H]1OCN(C(=O)OC(C)(C)C)[C@@H]1C(=O)OC
InChIInChI=1S/C12H19NO7/c1-12(2,3)20-11(16)13-6-19-8(10(15)18-5)7(13)9(14)17-4/h7-8H,6H2,1-5H3/t7-,8-/m0/s1
InChIKeyORPNUOQQYVYXCU-YUMQZZPRSA-N
MW289.28 g/mol
LogP0.29
Rot. Bonds2

About 3-O-tert-butyl 4-O,5-O-dimethyl (4S,5S)-1,3-oxazolidine-3,4,5-tricarboxylate

3-O-tert-butyl 4-O,5-O-dimethyl (4S,5S)-1,3-oxazolidine-3,4,5-tricarboxylate (PubChem CID 164608569) has the molecular formula C12H19NO7 and a molecular weight of 289.28 g/mol. Its IUPAC name is 3-O-tert-butyl 4-O,5-O-dimethyl (4S,5S)-1,3-oxazolidine-3,4,5-tricarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 4-O,5-O-dimethyl (4S,5S)-1,3-oxazolidine-3,4,5-tricarboxylate
PubChem CID164608569
Molecular FormulaC12H19NO7
Molecular Weight289.28 g/mol
Exact Mass289.12
IUPAC Name3-O-tert-butyl 4-O,5-O-dimethyl (4S,5S)-1,3-oxazolidine-3,4,5-tricarboxylate
SMILESCOC(=O)[C@H]1OCN(C(=O)OC(C)(C)C)[C@@H]1C(=O)OC
InChIInChI=1S/C12H19NO7/c1-12(2,3)20-11(16)13-6-19-8(10(15)18-5)7(13)9(14)17-4/h7-8H,6H2,1-5H3/t7-,8-/m0/s1
InChIKeyORPNUOQQYVYXCU-YUMQZZPRSA-N
XLogP0.29
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 3-O-tert-butyl 4-O,5-O-dimethyl (4S,5S)-1,3-oxazolidine-3,4,5-tricarboxylate?
The IUPAC name of 3-O-tert-butyl 4-O,5-O-dimethyl (4S,5S)-1,3-oxazolidine-3,4,5-tricarboxylate (CID 164608569) is 3-O-tert-butyl 4-O,5-O-dimethyl (4S,5S)-1,3-oxazolidine-3,4,5-tricarboxylate.
What is the SMILES notation for 3-O-tert-butyl 4-O,5-O-dimethyl (4S,5S)-1,3-oxazolidine-3,4,5-tricarboxylate?
The canonical SMILES for 3-O-tert-butyl 4-O,5-O-dimethyl (4S,5S)-1,3-oxazolidine-3,4,5-tricarboxylate is COC(=O)[C@H]1OCN(C(=O)OC(C)(C)C)[C@@H]1C(=O)OC.
What is the InChIKey of 3-O-tert-butyl 4-O,5-O-dimethyl (4S,5S)-1,3-oxazolidine-3,4,5-tricarboxylate?
The InChIKey is ORPNUOQQYVYXCU-YUMQZZPRSA-N. The full InChI is InChI=1S/C12H19NO7/c1-12(2,3)20-11(16)13-6-19-8(10(15)18-5)7(13)9(14)17-4/h7-8H,6H2,1-5H3/t7-,8-/m0/s1.
What are the key properties of 3-O-tert-butyl 4-O,5-O-dimethyl (4S,5S)-1,3-oxazolidine-3,4,5-tricarboxylate?
3-O-tert-butyl 4-O,5-O-dimethyl (4S,5S)-1,3-oxazolidine-3,4,5-tricarboxylate has a molecular weight of 289.28 g/mol, XLogP of 0.29, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 4-O,5-O-dimethyl (4S,5S)-1,3-oxazolidine-3,4,5-tricarboxylate is sourced from PubChem (CID 164608569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).