9-[(4-tert-butylphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane

C21H33NO — CID 171919198

IUPAC9-[(4-tert-butylphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane
SMILESCC1CCOC2(CCN(Cc3ccc(C(C)(C)C)cc3)CC2)C1
InChIInChI=1S/C21H33NO/c1-17-9-14-23-21(15-17)10-12-22(13-11-21)16-18-5-7-19(8-6-18)20(2,3)4/h5-8,17H,9-16H2,1-4H3
InChIKeyGHFARWIVFGNWNA-UHFFFAOYSA-N
MW315.50 g/mol
LogP4.77
Rot. Bonds2

About 9-[(4-tert-butylphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane

9-[(4-tert-butylphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane (PubChem CID 171919198) has the molecular formula C21H33NO and a molecular weight of 315.50 g/mol. Its IUPAC name is 9-[(4-tert-butylphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane.

Molecular Properties

Compound Name9-[(4-tert-butylphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane
PubChem CID171919198
Molecular FormulaC21H33NO
Molecular Weight315.50 g/mol
Exact Mass315.26
IUPAC Name9-[(4-tert-butylphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane
SMILESCC1CCOC2(CCN(Cc3ccc(C(C)(C)C)cc3)CC2)C1
InChIInChI=1S/C21H33NO/c1-17-9-14-23-21(15-17)10-12-22(13-11-21)16-18-5-7-19(8-6-18)20(2,3)4/h5-8,17H,9-16H2,1-4H3
InChIKeyGHFARWIVFGNWNA-UHFFFAOYSA-N
XLogP4.77
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.50
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-[(4-tert-butylphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane?
The IUPAC name of 9-[(4-tert-butylphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane (CID 171919198) is 9-[(4-tert-butylphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane.
What is the SMILES notation for 9-[(4-tert-butylphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane?
The canonical SMILES for 9-[(4-tert-butylphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane is CC1CCOC2(CCN(Cc3ccc(C(C)(C)C)cc3)CC2)C1.
What is the InChIKey of 9-[(4-tert-butylphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane?
The InChIKey is GHFARWIVFGNWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO/c1-17-9-14-23-21(15-17)10-12-22(13-11-21)16-18-5-7-19(8-6-18)20(2,3)4/h5-8,17H,9-16H2,1-4H3.
What are the key properties of 9-[(4-tert-butylphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane?
9-[(4-tert-butylphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane has a molecular weight of 315.50 g/mol, XLogP of 4.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-tert-butylphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane is sourced from PubChem (CID 171919198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).