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

C11H19NO5 — CID 134818853

IUPAC1-O-tert-butyl 3-O-methyl 3-(hydroxymethyl)azetidine-1,3-dicarboxylate
SMILESCOC(=O)C1(CO)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H19NO5/c1-10(2,3)17-9(15)12-5-11(6-12,7-13)8(14)16-4/h13H,5-7H2,1-4H3
InChIKeyJFEHNAOCCNHMIM-UHFFFAOYSA-N
MW245.27 g/mol
LogP0.39
Rot. Bonds2

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

1-O-tert-butyl 3-O-methyl 3-(hydroxymethyl)azetidine-1,3-dicarboxylate (PubChem CID 134818853) has the molecular formula C11H19NO5 and a molecular weight of 245.27 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl 3-(hydroxymethyl)azetidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl 3-(hydroxymethyl)azetidine-1,3-dicarboxylate
PubChem CID134818853
Molecular FormulaC11H19NO5
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC Name1-O-tert-butyl 3-O-methyl 3-(hydroxymethyl)azetidine-1,3-dicarboxylate
SMILESCOC(=O)C1(CO)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H19NO5/c1-10(2,3)17-9(15)12-5-11(6-12,7-13)8(14)16-4/h13H,5-7H2,1-4H3
InChIKeyJFEHNAOCCNHMIM-UHFFFAOYSA-N
XLogP0.39
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(Tert-butoxy)carbonyl]-3-(ethoxycarbonyl)azetidine-3-carboxylic acid
CID 57415884
Tert-butyl 3,3-bis(hydroxymethyl)azetidine-1-carboxylate
CID 24801405
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-(hydroxymethyl)-3-methylazetidine-1-carboxylate
CID 70700778
1-Tert-butyl 3-methyl 3-formylazetidine-1,3-dicarboxylate
CID 139022430
Methyl 3-{[(tert-butoxy)carbonyl](methyl)amino}-2-(hydroxymethyl)propanoate
CID 14106349
3-({[(Tert-butoxy)carbonyl]amino}methyl)oxetane-3-carboxylic acid
CID 137698936
1-[(Tert-butoxy)carbonyl]-3-(2-hydroxypropan-2-yl)azetidine-3-carboxylic acid
CID 165601634
Tert-butyl 3-formyl-3-(methoxymethyl)azetidine-1-carboxylate
CID 165756666

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl 3-(hydroxymethyl)azetidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl 3-(hydroxymethyl)azetidine-1,3-dicarboxylate (CID 134818853) is 1-O-tert-butyl 3-O-methyl 3-(hydroxymethyl)azetidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl 3-(hydroxymethyl)azetidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl 3-(hydroxymethyl)azetidine-1,3-dicarboxylate is COC(=O)C1(CO)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl 3-(hydroxymethyl)azetidine-1,3-dicarboxylate?
The InChIKey is JFEHNAOCCNHMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO5/c1-10(2,3)17-9(15)12-5-11(6-12,7-13)8(14)16-4/h13H,5-7H2,1-4H3.
What are the key properties of 1-O-tert-butyl 3-O-methyl 3-(hydroxymethyl)azetidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl 3-(hydroxymethyl)azetidine-1,3-dicarboxylate has a molecular weight of 245.27 g/mol, XLogP of 0.39, 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-(hydroxymethyl)azetidine-1,3-dicarboxylate is sourced from PubChem (CID 134818853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).