1-O-tert-butyl 2-O-methyl (2R,4R)-4-methylazetidine-1,2-dicarboxylate

C11H19NO4 — CID 131218476

IUPAC1-O-tert-butyl 2-O-methyl (2R,4R)-4-methylazetidine-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO4/c1-7-6-8(9(13)15-5)12(7)10(14)16-11(2,3)4/h7-8H,6H2,1-5H3/t7-,8-/m1/s1
InChIKeyXXVDRROWLPREGF-HTQZYQBOSA-N
MW229.28 g/mol
LogP1.56
Rot. Bonds1

About 1-O-tert-butyl 2-O-methyl (2R,4R)-4-methylazetidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2R,4R)-4-methylazetidine-1,2-dicarboxylate (PubChem CID 131218476) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2R,4R)-4-methylazetidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2R,4R)-4-methylazetidine-1,2-dicarboxylate
PubChem CID131218476
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name1-O-tert-butyl 2-O-methyl (2R,4R)-4-methylazetidine-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO4/c1-7-6-8(9(13)15-5)12(7)10(14)16-11(2,3)4/h7-8H,6H2,1-5H3/t7-,8-/m1/s1
InChIKeyXXVDRROWLPREGF-HTQZYQBOSA-N
XLogP1.56
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,4R)-4-methylazetidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,4R)-4-methylazetidine-1,2-dicarboxylate (CID 131218476) is 1-O-tert-butyl 2-O-methyl (2R,4R)-4-methylazetidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2R,4R)-4-methylazetidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2R,4R)-4-methylazetidine-1,2-dicarboxylate is COC(=O)[C@H]1C[C@@H](C)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2R,4R)-4-methylazetidine-1,2-dicarboxylate?
The InChIKey is XXVDRROWLPREGF-HTQZYQBOSA-N. The full InChI is InChI=1S/C11H19NO4/c1-7-6-8(9(13)15-5)12(7)10(14)16-11(2,3)4/h7-8H,6H2,1-5H3/t7-,8-/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2R,4R)-4-methylazetidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2R,4R)-4-methylazetidine-1,2-dicarboxylate has a molecular weight of 229.28 g/mol, XLogP of 1.56, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2R,4R)-4-methylazetidine-1,2-dicarboxylate is sourced from PubChem (CID 131218476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).