tert-butyl 7-(3-ethoxy-3-oxopropylidene)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C17H27NO5 — CID 171951439

IUPACtert-butyl 7-(3-ethoxy-3-oxopropylidene)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCCOC(=O)CC=C1CC2COCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C17H27NO5/c1-5-22-15(19)7-6-12-8-13-10-21-11-14(9-12)18(13)16(20)23-17(2,3)4/h6,13-14H,5,7-11H2,1-4H3
InChIKeyVRMQVEKKXISNSG-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.66
Rot. Bonds3

About tert-butyl 7-(3-ethoxy-3-oxopropylidene)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 7-(3-ethoxy-3-oxopropylidene)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171951439) has the molecular formula C17H27NO5 and a molecular weight of 325.41 g/mol. Its IUPAC name is tert-butyl 7-(3-ethoxy-3-oxopropylidene)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(3-ethoxy-3-oxopropylidene)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171951439
Molecular FormulaC17H27NO5
Molecular Weight325.41 g/mol
Exact Mass325.19
IUPAC Nametert-butyl 7-(3-ethoxy-3-oxopropylidene)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCCOC(=O)CC=C1CC2COCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C17H27NO5/c1-5-22-15(19)7-6-12-8-13-10-21-11-14(9-12)18(13)16(20)23-17(2,3)4/h6,13-14H,5,7-11H2,1-4H3
InChIKeyVRMQVEKKXISNSG-UHFFFAOYSA-N
XLogP2.66
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(3-ethoxy-3-oxopropylidene)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 7-(3-ethoxy-3-oxopropylidene)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171951439) is tert-butyl 7-(3-ethoxy-3-oxopropylidene)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 7-(3-ethoxy-3-oxopropylidene)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 7-(3-ethoxy-3-oxopropylidene)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is CCOC(=O)CC=C1CC2COCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 7-(3-ethoxy-3-oxopropylidene)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is VRMQVEKKXISNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO5/c1-5-22-15(19)7-6-12-8-13-10-21-11-14(9-12)18(13)16(20)23-17(2,3)4/h6,13-14H,5,7-11H2,1-4H3.
What are the key properties of tert-butyl 7-(3-ethoxy-3-oxopropylidene)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 7-(3-ethoxy-3-oxopropylidene)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 325.41 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(3-ethoxy-3-oxopropylidene)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171951439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).