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

C14H23NO3 — CID 171951606

IUPACtert-butyl 7-ethylidene-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC=C1CC2COCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO3/c1-5-10-6-11-8-17-9-12(7-10)15(11)13(16)18-14(2,3)4/h5,11-12H,6-9H2,1-4H3
InChIKeyNABFEECJPPZKCG-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.73
Rot. Bonds

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

tert-butyl 7-ethylidene-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171951606) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is tert-butyl 7-ethylidene-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-ethylidene-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171951606
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Nametert-butyl 7-ethylidene-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC=C1CC2COCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO3/c1-5-10-6-11-8-17-9-12(7-10)15(11)13(16)18-14(2,3)4/h5,11-12H,6-9H2,1-4H3
InChIKeyNABFEECJPPZKCG-UHFFFAOYSA-N
XLogP2.73
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-ethylidene-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 7-ethylidene-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171951606) is tert-butyl 7-ethylidene-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 7-ethylidene-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 7-ethylidene-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC=C1CC2COCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 7-ethylidene-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is NABFEECJPPZKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-5-10-6-11-8-17-9-12(7-10)15(11)13(16)18-14(2,3)4/h5,11-12H,6-9H2,1-4H3.
What are the key properties of tert-butyl 7-ethylidene-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 7-ethylidene-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 253.34 g/mol, XLogP of 2.73, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-ethylidene-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171951606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).