5-tert-butyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane

C22H37NO — CID 123195233

IUPAC5-tert-butyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane
SMILESCC(C)(C)C1CCC2C(C1)C1CCCC3OC4CCCCC4N2C31
InChIInChI=1S/C22H37NO/c1-22(2,3)14-11-12-17-16(13-14)15-7-6-10-20-21(15)23(17)18-8-4-5-9-19(18)24-20/h14-21H,4-13H2,1-3H3
InChIKeyDSLQFDWQAHNWPY-UHFFFAOYSA-N
MW331.54 g/mol
LogP5.01
Rot. Bonds

About 5-tert-butyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane

5-tert-butyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane (PubChem CID 123195233) has the molecular formula C22H37NO and a molecular weight of 331.54 g/mol. Its IUPAC name is 5-tert-butyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane.

Molecular Properties

Compound Name5-tert-butyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane
PubChem CID123195233
Molecular FormulaC22H37NO
Molecular Weight331.54 g/mol
Exact Mass331.29
IUPAC Name5-tert-butyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane
SMILESCC(C)(C)C1CCC2C(C1)C1CCCC3OC4CCCCC4N2C31
InChIInChI=1S/C22H37NO/c1-22(2,3)14-11-12-17-16(13-14)15-7-6-10-20-21(15)23(17)18-8-4-5-9-19(18)24-20/h14-21H,4-13H2,1-3H3
InChIKeyDSLQFDWQAHNWPY-UHFFFAOYSA-N
XLogP5.01
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.54
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane?
The IUPAC name of 5-tert-butyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane (CID 123195233) is 5-tert-butyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane.
What is the SMILES notation for 5-tert-butyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane?
The canonical SMILES for 5-tert-butyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane is CC(C)(C)C1CCC2C(C1)C1CCCC3OC4CCCCC4N2C31.
What is the InChIKey of 5-tert-butyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane?
The InChIKey is DSLQFDWQAHNWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO/c1-22(2,3)14-11-12-17-16(13-14)15-7-6-10-20-21(15)23(17)18-8-4-5-9-19(18)24-20/h14-21H,4-13H2,1-3H3.
What are the key properties of 5-tert-butyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane?
5-tert-butyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane has a molecular weight of 331.54 g/mol, XLogP of 5.01, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane is sourced from PubChem (CID 123195233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).