1-O-tert-butyl 3-O-methyl 3-methylazetidine-1,3-dicarboxylate

C11H19NO4 — CID 57415890

IUPAC1-O-tert-butyl 3-O-methyl 3-methylazetidine-1,3-dicarboxylate
SMILESCOC(=O)C1(C)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H19NO4/c1-10(2,3)16-9(14)12-6-11(4,7-12)8(13)15-5/h6-7H2,1-5H3
InChIKeyPRWCITKRUVKOEQ-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.42
Rot. Bonds1

About 1-O-tert-butyl 3-O-methyl 3-methylazetidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl 3-methylazetidine-1,3-dicarboxylate (PubChem CID 57415890) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl 3-methylazetidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl 3-methylazetidine-1,3-dicarboxylate
PubChem CID57415890
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name1-O-tert-butyl 3-O-methyl 3-methylazetidine-1,3-dicarboxylate
SMILESCOC(=O)C1(C)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H19NO4/c1-10(2,3)16-9(14)12-6-11(4,7-12)8(13)15-5/h6-7H2,1-5H3
InChIKeyPRWCITKRUVKOEQ-UHFFFAOYSA-N
XLogP1.42
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 ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-Boc-Azetidine-3-carboxylic acid
CID 2755981
1-tert-Butyl 3-methyl azetidine-1,3-dicarboxylate
CID 44607627
1-((Tert-butoxy)carbonyl)-3-methylazetidine-3-carboxylic acid
CID 53234194
1-tert-Butyl 3,3-diethyl azetidine-1,3,3-tricarboxylate
CID 57415897
1-[(tert-Butoxy)carbonyl]-3-(fluoromethyl)azetidine-3-carboxylic acid
CID 58438919
1-[(Tert-butoxy)carbonyl]-3-(methoxymethyl)azetidine-3-carboxylic acid
CID 59569585
Tert-butyl 3-formyl-3-methylazetidine-1-carboxylate
CID 89534490
1-Tert-butyl 3-methyl 3-(hydroxymethyl)azetidine-1,3-dicarboxylate
CID 134818853
1-Tert-butyl 3-methyl 3-formylazetidine-1,3-dicarboxylate
CID 139022430
Methyl 3-{[(tert-butoxy)carbonyl](methyl)amino}-2-methylpropanoate
CID 61598767
1-Tert-butyl 3-chloromethyl azetidine-1,3-dicarboxylate
CID 139023951
1-Tert-butyl 3-methyl 3-(aminomethyl)azetidine-1,3-dicarboxylate hydrochloride
CID 145874533

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl 3-methylazetidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl 3-methylazetidine-1,3-dicarboxylate (CID 57415890) is 1-O-tert-butyl 3-O-methyl 3-methylazetidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl 3-methylazetidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl 3-methylazetidine-1,3-dicarboxylate is COC(=O)C1(C)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl 3-methylazetidine-1,3-dicarboxylate?
The InChIKey is PRWCITKRUVKOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4/c1-10(2,3)16-9(14)12-6-11(4,7-12)8(13)15-5/h6-7H2,1-5H3.
What are the key properties of 1-O-tert-butyl 3-O-methyl 3-methylazetidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl 3-methylazetidine-1,3-dicarboxylate has a molecular weight of 229.28 g/mol, XLogP of 1.42, 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 3-O-methyl 3-methylazetidine-1,3-dicarboxylate is sourced from PubChem (CID 57415890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).