7-(5-tert-butyl-2-propan-2-ylphenyl)-2-oxa-7-azaspiro[4.4]nonane

C20H31NO — CID 176746561

IUPAC7-(5-tert-butyl-2-propan-2-ylphenyl)-2-oxa-7-azaspiro[4.4]nonane
SMILESCC(C)c1ccc(C(C)(C)C)cc1N1CCC2(CCOC2)C1
InChIInChI=1S/C20H31NO/c1-15(2)17-7-6-16(19(3,4)5)12-18(17)21-10-8-20(13-21)9-11-22-14-20/h6-7,12,15H,8-11,13-14H2,1-5H3
InChIKeyZZDYTMDLJCANTO-UHFFFAOYSA-N
MW301.47 g/mol
LogP4.72
Rot. Bonds2

About 7-(5-tert-butyl-2-propan-2-ylphenyl)-2-oxa-7-azaspiro[4.4]nonane

7-(5-tert-butyl-2-propan-2-ylphenyl)-2-oxa-7-azaspiro[4.4]nonane (PubChem CID 176746561) has the molecular formula C20H31NO and a molecular weight of 301.47 g/mol. Its IUPAC name is 7-(5-tert-butyl-2-propan-2-ylphenyl)-2-oxa-7-azaspiro[4.4]nonane.

Molecular Properties

Compound Name7-(5-tert-butyl-2-propan-2-ylphenyl)-2-oxa-7-azaspiro[4.4]nonane
PubChem CID176746561
Molecular FormulaC20H31NO
Molecular Weight301.47 g/mol
Exact Mass301.24
IUPAC Name7-(5-tert-butyl-2-propan-2-ylphenyl)-2-oxa-7-azaspiro[4.4]nonane
SMILESCC(C)c1ccc(C(C)(C)C)cc1N1CCC2(CCOC2)C1
InChIInChI=1S/C20H31NO/c1-15(2)17-7-6-16(19(3,4)5)12-18(17)21-10-8-20(13-21)9-11-22-14-20/h6-7,12,15H,8-11,13-14H2,1-5H3
InChIKeyZZDYTMDLJCANTO-UHFFFAOYSA-N
XLogP4.72
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.47
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-[2-Tert-butyl-5-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propan-1-ol
CID 139501096
2-ethyl-N,N-bis[3-(oxolan-2-yl)propyl]-5-(trifluoromethyl)aniline
CID 139699795
2,5-dimethyl-N-(oxolan-3-ylmethyl)aniline
CID 43196573
2-tert-butyl-N-(oxolan-3-ylmethyl)aniline
CID 43682966
(3aS,8bS)-4-methyl-8b-prop-2-enyl-2,3a-dihydro-1H-furo[2,3-b]indole
CID 134948175
(3aS,8bS)-8b-methyl-4-prop-2-enyl-2,3a-dihydro-1H-furo[2,3-b]indole
CID 135056789
3-tert-butyl-N-(oxolan-3-ylmethyl)aniline
CID 138964902
N,3-dimethyl-N-(oxolan-3-ylmethyl)aniline
CID 138966024
N-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl]-N-methyl-1-(oxolan-3-yl)methanamine
CID 75439496
3-(2-Oxa-7-azaspiro[4.4]nonan-7-yl)-4-(trifluoromethyl)benzonitrile
CID 86797792
N-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl]-N-methyl-1-[(3S)-oxolan-3-yl]methanamine
CID 97160419
N-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl]-N-methyl-1-[(3R)-oxolan-3-yl]methanamine
CID 97160420

Frequently Asked Questions

What is the IUPAC name of 7-(5-tert-butyl-2-propan-2-ylphenyl)-2-oxa-7-azaspiro[4.4]nonane?
The IUPAC name of 7-(5-tert-butyl-2-propan-2-ylphenyl)-2-oxa-7-azaspiro[4.4]nonane (CID 176746561) is 7-(5-tert-butyl-2-propan-2-ylphenyl)-2-oxa-7-azaspiro[4.4]nonane.
What is the SMILES notation for 7-(5-tert-butyl-2-propan-2-ylphenyl)-2-oxa-7-azaspiro[4.4]nonane?
The canonical SMILES for 7-(5-tert-butyl-2-propan-2-ylphenyl)-2-oxa-7-azaspiro[4.4]nonane is CC(C)c1ccc(C(C)(C)C)cc1N1CCC2(CCOC2)C1.
What is the InChIKey of 7-(5-tert-butyl-2-propan-2-ylphenyl)-2-oxa-7-azaspiro[4.4]nonane?
The InChIKey is ZZDYTMDLJCANTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO/c1-15(2)17-7-6-16(19(3,4)5)12-18(17)21-10-8-20(13-21)9-11-22-14-20/h6-7,12,15H,8-11,13-14H2,1-5H3.
What are the key properties of 7-(5-tert-butyl-2-propan-2-ylphenyl)-2-oxa-7-azaspiro[4.4]nonane?
7-(5-tert-butyl-2-propan-2-ylphenyl)-2-oxa-7-azaspiro[4.4]nonane has a molecular weight of 301.47 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-tert-butyl-2-propan-2-ylphenyl)-2-oxa-7-azaspiro[4.4]nonane is sourced from PubChem (CID 176746561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).