tert-butyl 7-propylidene-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C15H25NO3 — CID 171951585

IUPACtert-butyl 7-propylidene-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCCC=C1CC2COCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO3/c1-5-6-11-7-12-9-18-10-13(8-11)16(12)14(17)19-15(2,3)4/h6,12-13H,5,7-10H2,1-4H3
InChIKeyKMRWMHWJAUVFSB-UHFFFAOYSA-N
MW267.37 g/mol
LogP3.12
Rot. Bonds1

About tert-butyl 7-propylidene-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 7-propylidene-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171951585) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is tert-butyl 7-propylidene-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-propylidene-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171951585
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Nametert-butyl 7-propylidene-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCCC=C1CC2COCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO3/c1-5-6-11-7-12-9-18-10-13(8-11)16(12)14(17)19-15(2,3)4/h6,12-13H,5,7-10H2,1-4H3
InChIKeyKMRWMHWJAUVFSB-UHFFFAOYSA-N
XLogP3.12
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 7-propylidene-3-oxa-9-azabicyclo[3.3.1]nonane-9-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 tert-butyl 7-propylidene-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 7-propylidene-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171951585) is tert-butyl 7-propylidene-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 7-propylidene-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 7-propylidene-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is CCC=C1CC2COCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 7-propylidene-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is KMRWMHWJAUVFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3/c1-5-6-11-7-12-9-18-10-13(8-11)16(12)14(17)19-15(2,3)4/h6,12-13H,5,7-10H2,1-4H3.
What are the key properties of tert-butyl 7-propylidene-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 7-propylidene-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 267.37 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-propylidene-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171951585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).