3-O-tert-butyl 4-O-methyl (2S,4R)-2-tert-butyl-4-(3-ethoxy-3-oxopropyl)-1,3-oxazolidine-3,4-dicarboxylate

C19H33NO7 — CID 11731828

IUPAC3-O-tert-butyl 4-O-methyl (2S,4R)-2-tert-butyl-4-(3-ethoxy-3-oxopropyl)-1,3-oxazolidine-3,4-dicarboxylate
SMILESCCOC(=O)CC[C@]1(C(=O)OC)CO[C@@H](C(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C19H33NO7/c1-9-25-13(21)10-11-19(15(22)24-8)12-26-14(17(2,3)4)20(19)16(23)27-18(5,6)7/h14H,9-12H2,1-8H3/t14-,19+/m0/s1
InChIKeyYTTXKGVYQZATTE-IFXJQAMLSA-N
MW387.47 g/mol
LogP2.88
Rot. Bonds5

About 3-O-tert-butyl 4-O-methyl (2S,4R)-2-tert-butyl-4-(3-ethoxy-3-oxopropyl)-1,3-oxazolidine-3,4-dicarboxylate

3-O-tert-butyl 4-O-methyl (2S,4R)-2-tert-butyl-4-(3-ethoxy-3-oxopropyl)-1,3-oxazolidine-3,4-dicarboxylate (PubChem CID 11731828) has the molecular formula C19H33NO7 and a molecular weight of 387.47 g/mol. Its IUPAC name is 3-O-tert-butyl 4-O-methyl (2S,4R)-2-tert-butyl-4-(3-ethoxy-3-oxopropyl)-1,3-oxazolidine-3,4-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 4-O-methyl (2S,4R)-2-tert-butyl-4-(3-ethoxy-3-oxopropyl)-1,3-oxazolidine-3,4-dicarboxylate
PubChem CID11731828
Molecular FormulaC19H33NO7
Molecular Weight387.47 g/mol
Exact Mass387.23
IUPAC Name3-O-tert-butyl 4-O-methyl (2S,4R)-2-tert-butyl-4-(3-ethoxy-3-oxopropyl)-1,3-oxazolidine-3,4-dicarboxylate
SMILESCCOC(=O)CC[C@]1(C(=O)OC)CO[C@@H](C(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C19H33NO7/c1-9-25-13(21)10-11-19(15(22)24-8)12-26-14(17(2,3)4)20(19)16(23)27-18(5,6)7/h14H,9-12H2,1-8H3/t14-,19+/m0/s1
InChIKeyYTTXKGVYQZATTE-IFXJQAMLSA-N
XLogP2.88
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 52.88
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-methyl (2S,4R)-2-tert-butyl-4-(3-ethoxy-3-oxopropyl)-1,3-oxazolidine-3,4-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 4-O-methyl (2S,4R)-2-tert-butyl-4-(3-ethoxy-3-oxopropyl)-1,3-oxazolidine-3,4-dicarboxylate (CID 11731828) is 3-O-tert-butyl 4-O-methyl (2S,4R)-2-tert-butyl-4-(3-ethoxy-3-oxopropyl)-1,3-oxazolidine-3,4-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 4-O-methyl (2S,4R)-2-tert-butyl-4-(3-ethoxy-3-oxopropyl)-1,3-oxazolidine-3,4-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 4-O-methyl (2S,4R)-2-tert-butyl-4-(3-ethoxy-3-oxopropyl)-1,3-oxazolidine-3,4-dicarboxylate is CCOC(=O)CC[C@]1(C(=O)OC)CO[C@@H](C(C)(C)C)N1C(=O)OC(C)(C)C.
What is the InChIKey of 3-O-tert-butyl 4-O-methyl (2S,4R)-2-tert-butyl-4-(3-ethoxy-3-oxopropyl)-1,3-oxazolidine-3,4-dicarboxylate?
The InChIKey is YTTXKGVYQZATTE-IFXJQAMLSA-N. The full InChI is InChI=1S/C19H33NO7/c1-9-25-13(21)10-11-19(15(22)24-8)12-26-14(17(2,3)4)20(19)16(23)27-18(5,6)7/h14H,9-12H2,1-8H3/t14-,19+/m0/s1.
What are the key properties of 3-O-tert-butyl 4-O-methyl (2S,4R)-2-tert-butyl-4-(3-ethoxy-3-oxopropyl)-1,3-oxazolidine-3,4-dicarboxylate?
3-O-tert-butyl 4-O-methyl (2S,4R)-2-tert-butyl-4-(3-ethoxy-3-oxopropyl)-1,3-oxazolidine-3,4-dicarboxylate has a molecular weight of 387.47 g/mol, XLogP of 2.88, 5 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-methyl (2S,4R)-2-tert-butyl-4-(3-ethoxy-3-oxopropyl)-1,3-oxazolidine-3,4-dicarboxylate is sourced from PubChem (CID 11731828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).