1-O-tert-butyl 2-O-methyl 3-methylideneazetidine-1,2-dicarboxylate

C11H17NO4 — CID 155973176

IUPAC1-O-tert-butyl 2-O-methyl 3-methylideneazetidine-1,2-dicarboxylate
SMILESC=C1CN(C(=O)OC(C)(C)C)C1C(=O)OC
InChIInChI=1S/C11H17NO4/c1-7-6-12(8(7)9(13)15-5)10(14)16-11(2,3)4/h8H,1,6H2,2-5H3
InChIKeyHRAJMJVLIAUEEQ-UHFFFAOYSA-N
MW227.26 g/mol
LogP1.33
Rot. Bonds1

About 1-O-tert-butyl 2-O-methyl 3-methylideneazetidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 3-methylideneazetidine-1,2-dicarboxylate (PubChem CID 155973176) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 3-methylideneazetidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 3-methylideneazetidine-1,2-dicarboxylate
PubChem CID155973176
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name1-O-tert-butyl 2-O-methyl 3-methylideneazetidine-1,2-dicarboxylate
SMILESC=C1CN(C(=O)OC(C)(C)C)C1C(=O)OC
InChIInChI=1S/C11H17NO4/c1-7-6-12(8(7)9(13)15-5)10(14)16-11(2,3)4/h8H,1,6H2,2-5H3
InChIKeyHRAJMJVLIAUEEQ-UHFFFAOYSA-N
XLogP1.33
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 2-O-methyl 3-methylidenepyrrolidine-1,2-dicarboxylate
CID 66788552
5-O-tert-butyl 4-O-methyl (4R)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4,5-dicarboxylate
CID 147818184
1-O-tert-butyl 2-O-methyl (2S,3E,4S)-3-ethylidene-4-hydroxy-4-methylpyrrolidine-1,2-dicarboxylate
CID 102236357
2-O-tert-butyl 1-O-methyl (1S,3aR,4S,7S,7aS)-4,7-dimethyl-6-methylidene-3,3a,4,5,7,7a-hexahydro-1H-isoindole-1,2-dicarboxylate
CID 167425019
ditert-butyl 4-methylidenepyrrolidine-1,2-dicarboxylate
CID 18967904
1-O-tert-butyl 2-O-methyl (2R)-4-hydroxy-2,5-dihydropyrrole-1,2-dicarboxylate
CID 167175956
1-O-tert-butyl 2-O-methyl (2S)-azetidine-1,2-dicarboxylate
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1-O-tert-butyl 2-O-methyl (5R)-5-methyl-3-oxopyrrolidine-1,2-dicarboxylate
CID 70276073
1-O-tert-butyl 2-O-methyl (2S,4Z)-4-ethylidenepyrrolidine-1,2-dicarboxylate
CID 90247590
1-O-tert-butyl 2-O-methyl 3-propylidenepiperidine-1,2-dicarboxylate
CID 69361478
1-O-tert-butyl 2-O-methyl (2S)-3-[3-(1,3-dioxolan-2-yl)propyl]-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate
CID 102236362
1-O-tert-butyl 2-O-methyl 4-cyclopropyl-2,5-dihydropyrrole-1,2-dicarboxylate
CID 67387068

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 3-methylideneazetidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 3-methylideneazetidine-1,2-dicarboxylate (CID 155973176) is 1-O-tert-butyl 2-O-methyl 3-methylideneazetidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 3-methylideneazetidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 3-methylideneazetidine-1,2-dicarboxylate is C=C1CN(C(=O)OC(C)(C)C)C1C(=O)OC.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 3-methylideneazetidine-1,2-dicarboxylate?
The InChIKey is HRAJMJVLIAUEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-7-6-12(8(7)9(13)15-5)10(14)16-11(2,3)4/h8H,1,6H2,2-5H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 3-methylideneazetidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 3-methylideneazetidine-1,2-dicarboxylate has a molecular weight of 227.26 g/mol, XLogP of 1.33, 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 3-methylideneazetidine-1,2-dicarboxylate is sourced from PubChem (CID 155973176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).