tert-butyl 3-(2-ethoxy-2-oxoethyl)-3-hydroxyazetidine-1-carboxylate

C12H21NO5 — CID 118798523

IUPACtert-butyl 3-(2-ethoxy-2-oxoethyl)-3-hydroxyazetidine-1-carboxylate
SMILESCCOC(=O)CC1(O)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H21NO5/c1-5-17-9(14)6-12(16)7-13(8-12)10(15)18-11(2,3)4/h16H,5-8H2,1-4H3
InChIKeyDZKBYAYNLABWHO-UHFFFAOYSA-N
MW259.30 g/mol
LogP0.92
Rot. Bonds3

About tert-butyl 3-(2-ethoxy-2-oxoethyl)-3-hydroxyazetidine-1-carboxylate

tert-butyl 3-(2-ethoxy-2-oxoethyl)-3-hydroxyazetidine-1-carboxylate (PubChem CID 118798523) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is tert-butyl 3-(2-ethoxy-2-oxoethyl)-3-hydroxyazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-ethoxy-2-oxoethyl)-3-hydroxyazetidine-1-carboxylate
PubChem CID118798523
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Nametert-butyl 3-(2-ethoxy-2-oxoethyl)-3-hydroxyazetidine-1-carboxylate
SMILESCCOC(=O)CC1(O)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H21NO5/c1-5-17-9(14)6-12(16)7-13(8-12)10(15)18-11(2,3)4/h16H,5-8H2,1-4H3
InChIKeyDZKBYAYNLABWHO-UHFFFAOYSA-N
XLogP0.92
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-ethoxy-2-oxoethyl)-3-hydroxyazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-ethoxy-2-oxoethyl)-3-hydroxyazetidine-1-carboxylate (CID 118798523) is tert-butyl 3-(2-ethoxy-2-oxoethyl)-3-hydroxyazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-ethoxy-2-oxoethyl)-3-hydroxyazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-ethoxy-2-oxoethyl)-3-hydroxyazetidine-1-carboxylate is CCOC(=O)CC1(O)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(2-ethoxy-2-oxoethyl)-3-hydroxyazetidine-1-carboxylate?
The InChIKey is DZKBYAYNLABWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5/c1-5-17-9(14)6-12(16)7-13(8-12)10(15)18-11(2,3)4/h16H,5-8H2,1-4H3.
What are the key properties of tert-butyl 3-(2-ethoxy-2-oxoethyl)-3-hydroxyazetidine-1-carboxylate?
tert-butyl 3-(2-ethoxy-2-oxoethyl)-3-hydroxyazetidine-1-carboxylate has a molecular weight of 259.30 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-ethoxy-2-oxoethyl)-3-hydroxyazetidine-1-carboxylate is sourced from PubChem (CID 118798523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).