1-O-tert-butyl 3-O-methyl 3-(aminomethyl)azetidine-1,3-dicarboxylate

C11H20N2O4 — CID 59558350

IUPAC1-O-tert-butyl 3-O-methyl 3-(aminomethyl)azetidine-1,3-dicarboxylate
SMILESCOC(=O)C1(CN)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H20N2O4/c1-10(2,3)17-9(15)13-6-11(5-12,7-13)8(14)16-4/h5-7,12H2,1-4H3
InChIKeyHNFOHFRPRUJBQA-UHFFFAOYSA-N
MW244.29 g/mol
LogP0.36
Rot. Bonds2

About 1-O-tert-butyl 3-O-methyl 3-(aminomethyl)azetidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl 3-(aminomethyl)azetidine-1,3-dicarboxylate (PubChem CID 59558350) has the molecular formula C11H20N2O4 and a molecular weight of 244.29 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl 3-(aminomethyl)azetidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl 3-(aminomethyl)azetidine-1,3-dicarboxylate
PubChem CID59558350
Molecular FormulaC11H20N2O4
Molecular Weight244.29 g/mol
Exact Mass244.14
IUPAC Name1-O-tert-butyl 3-O-methyl 3-(aminomethyl)azetidine-1,3-dicarboxylate
SMILESCOC(=O)C1(CN)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H20N2O4/c1-10(2,3)17-9(15)13-6-11(5-12,7-13)8(14)16-4/h5-7,12H2,1-4H3
InChIKeyHNFOHFRPRUJBQA-UHFFFAOYSA-N
XLogP0.36
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-tert-Butyl 3-methyl azetidine-1,3-dicarboxylate
CID 44607627
tert-Butyl 3-(aminomethyl)-3-methylazetidine-1-carboxylate
CID 57415859
Tert-butyl 3-(aminomethyl)-3-carbamoylazetidine-1-carboxylate
CID 129958869
1-Tert-butyl 3-methyl 3-(aminomethyl)azetidine-1,3-dicarboxylate hydrochloride
CID 145874533
1,3-Di-tert-butyl 3-(aminomethyl)azetidine-1,3-dicarboxylate
CID 165478321
1-Tert-butyl 3-methyl 3-(fluoromethyl)azetidine-1,3-dicarboxylate
CID 135392979
1-O-tert-butyl 3-O-(fluoromethyl) 3-methylazetidine-1,3-dicarboxylate
CID 175394169
Tert-butyl 3,3-bis(aminomethyl)azetidine-1-carboxylate
CID 121207695
Tert-butyl 3-fluoro-3-((methoxymethyl)carbamoyl)azetidine-1-carboxylate
CID 170994201
1-Tert-butyl 3-methyl 3-methylazetidine-1,3-dicarboxylate
CID 57415890
1-Tert-butyl 3-ethyl 3-carbamoylazetidine-1,3-dicarboxylate
CID 59558379
3-(Methoxymethylcarbamoyl)azetidine-1-carboxylic acid tert-butyl ester
CID 66988034

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl 3-(aminomethyl)azetidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl 3-(aminomethyl)azetidine-1,3-dicarboxylate (CID 59558350) is 1-O-tert-butyl 3-O-methyl 3-(aminomethyl)azetidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl 3-(aminomethyl)azetidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl 3-(aminomethyl)azetidine-1,3-dicarboxylate is COC(=O)C1(CN)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl 3-(aminomethyl)azetidine-1,3-dicarboxylate?
The InChIKey is HNFOHFRPRUJBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4/c1-10(2,3)17-9(15)13-6-11(5-12,7-13)8(14)16-4/h5-7,12H2,1-4H3.
What are the key properties of 1-O-tert-butyl 3-O-methyl 3-(aminomethyl)azetidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl 3-(aminomethyl)azetidine-1,3-dicarboxylate has a molecular weight of 244.29 g/mol, XLogP of 0.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl 3-(aminomethyl)azetidine-1,3-dicarboxylate is sourced from PubChem (CID 59558350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).