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

C12H17NO4 — CID 167741013

IUPAC1-O-tert-butyl 3-O-methyl 3-ethynylazetidine-1,3-dicarboxylate
SMILESC#CC1(C(=O)OC)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H17NO4/c1-6-12(9(14)16-5)7-13(8-12)10(15)17-11(2,3)4/h1H,7-8H2,2-5H3
InChIKeyKZQZSLBSCCRVFO-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.03
Rot. Bonds1

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

1-O-tert-butyl 3-O-methyl 3-ethynylazetidine-1,3-dicarboxylate (PubChem CID 167741013) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl 3-ethynylazetidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl 3-ethynylazetidine-1,3-dicarboxylate
PubChem CID167741013
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name1-O-tert-butyl 3-O-methyl 3-ethynylazetidine-1,3-dicarboxylate
SMILESC#CC1(C(=O)OC)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H17NO4/c1-6-12(9(14)16-5)7-13(8-12)10(15)17-11(2,3)4/h1H,7-8H2,2-5H3
InChIKeyKZQZSLBSCCRVFO-UHFFFAOYSA-N
XLogP1.03
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-tert-butyl 3-O-methyl 3-ethynylazetidine-1,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl 3-ethynylazetidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl 3-ethynylazetidine-1,3-dicarboxylate (CID 167741013) is 1-O-tert-butyl 3-O-methyl 3-ethynylazetidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl 3-ethynylazetidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl 3-ethynylazetidine-1,3-dicarboxylate is C#CC1(C(=O)OC)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl 3-ethynylazetidine-1,3-dicarboxylate?
The InChIKey is KZQZSLBSCCRVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-6-12(9(14)16-5)7-13(8-12)10(15)17-11(2,3)4/h1H,7-8H2,2-5H3.
What are the key properties of 1-O-tert-butyl 3-O-methyl 3-ethynylazetidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl 3-ethynylazetidine-1,3-dicarboxylate has a molecular weight of 239.27 g/mol, XLogP of 1.03, 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-ethynylazetidine-1,3-dicarboxylate is sourced from PubChem (CID 167741013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).