propan-2-yl 4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

C17H23NO5 — CID 645004

IUPACpropan-2-yl 4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCC(C)OC(=O)C1C2C=CC3(CN(CC4CCCO4)C(=O)C13)O2
InChIInChI=1S/C17H23NO5/c1-10(2)22-16(20)13-12-5-6-17(23-12)9-18(15(19)14(13)17)8-11-4-3-7-21-11/h5-6,10-14H,3-4,7-9H2,1-2H3
InChIKeyODFODHMLWHLQBT-UHFFFAOYSA-N
MW321.37 g/mol
LogP0.90
Rot. Bonds4

About propan-2-yl 4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

propan-2-yl 4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 645004) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is propan-2-yl 4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID645004
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Namepropan-2-yl 4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCC(C)OC(=O)C1C2C=CC3(CN(CC4CCCO4)C(=O)C13)O2
InChIInChI=1S/C17H23NO5/c1-10(2)22-16(20)13-12-5-6-17(23-12)9-18(15(19)14(13)17)8-11-4-3-7-21-11/h5-6,10-14H,3-4,7-9H2,1-2H3
InChIKeyODFODHMLWHLQBT-UHFFFAOYSA-N
XLogP0.90
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze propan-2-yl 4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate 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 propan-2-yl 4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The IUPAC name of propan-2-yl 4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 645004) is propan-2-yl 4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.
What is the SMILES notation for propan-2-yl 4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The canonical SMILES for propan-2-yl 4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is CC(C)OC(=O)C1C2C=CC3(CN(CC4CCCO4)C(=O)C13)O2.
What is the InChIKey of propan-2-yl 4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The InChIKey is ODFODHMLWHLQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-10(2)22-16(20)13-12-5-6-17(23-12)9-18(15(19)14(13)17)8-11-4-3-7-21-11/h5-6,10-14H,3-4,7-9H2,1-2H3.
What are the key properties of propan-2-yl 4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
propan-2-yl 4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 321.37 g/mol, XLogP of 0.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 645004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).