5-(4-tert-butylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptane

C15H21NO — CID 129268436

IUPAC5-(4-tert-butylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCC(C)(C)c1ccc(N2CC3CC2CO3)cc1
InChIInChI=1S/C15H21NO/c1-15(2,3)11-4-6-12(7-5-11)16-9-14-8-13(16)10-17-14/h4-7,13-14H,8-10H2,1-3H3
InChIKeyLRZCDPQMODJWJY-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.96
Rot. Bonds1

About 5-(4-tert-butylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptane

5-(4-tert-butylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 129268436) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID129268436
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name5-(4-tert-butylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCC(C)(C)c1ccc(N2CC3CC2CO3)cc1
InChIInChI=1S/C15H21NO/c1-15(2,3)11-4-6-12(7-5-11)16-9-14-8-13(16)10-17-14/h4-7,13-14H,8-10H2,1-3H3
InChIKeyLRZCDPQMODJWJY-UHFFFAOYSA-N
XLogP2.96
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptane?
The IUPAC name of 5-(4-tert-butylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptane (CID 129268436) is 5-(4-tert-butylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 5-(4-tert-butylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for 5-(4-tert-butylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptane is CC(C)(C)c1ccc(N2CC3CC2CO3)cc1.
What is the InChIKey of 5-(4-tert-butylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is LRZCDPQMODJWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-15(2,3)11-4-6-12(7-5-11)16-9-14-8-13(16)10-17-14/h4-7,13-14H,8-10H2,1-3H3.
What are the key properties of 5-(4-tert-butylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptane?
5-(4-tert-butylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 231.34 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 129268436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).