tert-butyl 3-methylidene-8-oxa-10-azabicyclo[4.3.1]decane-10-carboxylate

C14H23NO3 — CID 121307878

IUPACtert-butyl 3-methylidene-8-oxa-10-azabicyclo[4.3.1]decane-10-carboxylate
SMILESC=C1CCC2COCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO3/c1-10-5-6-11-8-17-9-12(7-10)15(11)13(16)18-14(2,3)4/h11-12H,1,5-9H2,2-4H3
InChIKeyYUVGXTIYRVBTQE-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.73
Rot. Bonds

About tert-butyl 3-methylidene-8-oxa-10-azabicyclo[4.3.1]decane-10-carboxylate

tert-butyl 3-methylidene-8-oxa-10-azabicyclo[4.3.1]decane-10-carboxylate (PubChem CID 121307878) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is tert-butyl 3-methylidene-8-oxa-10-azabicyclo[4.3.1]decane-10-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methylidene-8-oxa-10-azabicyclo[4.3.1]decane-10-carboxylate
PubChem CID121307878
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Nametert-butyl 3-methylidene-8-oxa-10-azabicyclo[4.3.1]decane-10-carboxylate
SMILESC=C1CCC2COCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO3/c1-10-5-6-11-8-17-9-12(7-10)15(11)13(16)18-14(2,3)4/h11-12H,1,5-9H2,2-4H3
InChIKeyYUVGXTIYRVBTQE-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 3-methylidene-8-oxa-10-azabicyclo[4.3.1]decane-10-carboxylate?
The IUPAC name of tert-butyl 3-methylidene-8-oxa-10-azabicyclo[4.3.1]decane-10-carboxylate (CID 121307878) is tert-butyl 3-methylidene-8-oxa-10-azabicyclo[4.3.1]decane-10-carboxylate.
What is the SMILES notation for tert-butyl 3-methylidene-8-oxa-10-azabicyclo[4.3.1]decane-10-carboxylate?
The canonical SMILES for tert-butyl 3-methylidene-8-oxa-10-azabicyclo[4.3.1]decane-10-carboxylate is C=C1CCC2COCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-methylidene-8-oxa-10-azabicyclo[4.3.1]decane-10-carboxylate?
The InChIKey is YUVGXTIYRVBTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-10-5-6-11-8-17-9-12(7-10)15(11)13(16)18-14(2,3)4/h11-12H,1,5-9H2,2-4H3.
What are the key properties of tert-butyl 3-methylidene-8-oxa-10-azabicyclo[4.3.1]decane-10-carboxylate?
tert-butyl 3-methylidene-8-oxa-10-azabicyclo[4.3.1]decane-10-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 3-methylidene-8-oxa-10-azabicyclo[4.3.1]decane-10-carboxylate is sourced from PubChem (CID 121307878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).