tert-butyl 3-(7-oxabicyclo[2.2.1]heptan-2-yl)prop-2-ynoate

C13H18O3 — CID 165466494

IUPACtert-butyl 3-(7-oxabicyclo[2.2.1]heptan-2-yl)prop-2-ynoate
SMILESCC(C)(C)OC(=O)C#CC1CC2CCC1O2
InChIInChI=1S/C13H18O3/c1-13(2,3)16-12(14)7-4-9-8-10-5-6-11(9)15-10/h9-11H,5-6,8H2,1-3H3
InChIKeyGTDRXAWISFMNHI-UHFFFAOYSA-N
MW222.28 g/mol
LogP1.90
Rot. Bonds

About tert-butyl 3-(7-oxabicyclo[2.2.1]heptan-2-yl)prop-2-ynoate

tert-butyl 3-(7-oxabicyclo[2.2.1]heptan-2-yl)prop-2-ynoate (PubChem CID 165466494) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is tert-butyl 3-(7-oxabicyclo[2.2.1]heptan-2-yl)prop-2-ynoate.

Molecular Properties

Compound Nametert-butyl 3-(7-oxabicyclo[2.2.1]heptan-2-yl)prop-2-ynoate
PubChem CID165466494
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Nametert-butyl 3-(7-oxabicyclo[2.2.1]heptan-2-yl)prop-2-ynoate
SMILESCC(C)(C)OC(=O)C#CC1CC2CCC1O2
InChIInChI=1S/C13H18O3/c1-13(2,3)16-12(14)7-4-9-8-10-5-6-11(9)15-10/h9-11H,5-6,8H2,1-3H3
InChIKeyGTDRXAWISFMNHI-UHFFFAOYSA-N
XLogP1.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl 3-(7-oxabicyclo[2.2.1]heptan-2-yl)prop-2-ynoate 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 tert-butyl 3-(7-oxabicyclo[2.2.1]heptan-2-yl)prop-2-ynoate?
The IUPAC name of tert-butyl 3-(7-oxabicyclo[2.2.1]heptan-2-yl)prop-2-ynoate (CID 165466494) is tert-butyl 3-(7-oxabicyclo[2.2.1]heptan-2-yl)prop-2-ynoate.
What is the SMILES notation for tert-butyl 3-(7-oxabicyclo[2.2.1]heptan-2-yl)prop-2-ynoate?
The canonical SMILES for tert-butyl 3-(7-oxabicyclo[2.2.1]heptan-2-yl)prop-2-ynoate is CC(C)(C)OC(=O)C#CC1CC2CCC1O2.
What is the InChIKey of tert-butyl 3-(7-oxabicyclo[2.2.1]heptan-2-yl)prop-2-ynoate?
The InChIKey is GTDRXAWISFMNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-13(2,3)16-12(14)7-4-9-8-10-5-6-11(9)15-10/h9-11H,5-6,8H2,1-3H3.
What are the key properties of tert-butyl 3-(7-oxabicyclo[2.2.1]heptan-2-yl)prop-2-ynoate?
tert-butyl 3-(7-oxabicyclo[2.2.1]heptan-2-yl)prop-2-ynoate has a molecular weight of 222.28 g/mol, XLogP of 1.90, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(7-oxabicyclo[2.2.1]heptan-2-yl)prop-2-ynoate is sourced from PubChem (CID 165466494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).