1-[(1S,4S,5S)-5-(4-tert-butylphenyl)-2-azabicyclo[2.2.1]heptan-2-yl]ethanone

C18H25NO — CID 171466208

IUPAC1-[(1S,4S,5S)-5-(4-tert-butylphenyl)-2-azabicyclo[2.2.1]heptan-2-yl]ethanone
SMILESCC(=O)N1C[C@H]2C[C@@H]1C[C@@H]2c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H25NO/c1-12(20)19-11-14-9-16(19)10-17(14)13-5-7-15(8-6-13)18(2,3)4/h5-8,14,16-17H,9-11H2,1-4H3/t14-,16-,17-/m1/s1
InChIKeyYUXUVVMLCWDRAF-DJIMGWMZSA-N
MW271.40 g/mol
LogP3.71
Rot. Bonds1

About 1-[(1S,4S,5S)-5-(4-tert-butylphenyl)-2-azabicyclo[2.2.1]heptan-2-yl]ethanone

1-[(1S,4S,5S)-5-(4-tert-butylphenyl)-2-azabicyclo[2.2.1]heptan-2-yl]ethanone (PubChem CID 171466208) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is 1-[(1S,4S,5S)-5-(4-tert-butylphenyl)-2-azabicyclo[2.2.1]heptan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,4S,5S)-5-(4-tert-butylphenyl)-2-azabicyclo[2.2.1]heptan-2-yl]ethanone
PubChem CID171466208
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC Name1-[(1S,4S,5S)-5-(4-tert-butylphenyl)-2-azabicyclo[2.2.1]heptan-2-yl]ethanone
SMILESCC(=O)N1C[C@H]2C[C@@H]1C[C@@H]2c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H25NO/c1-12(20)19-11-14-9-16(19)10-17(14)13-5-7-15(8-6-13)18(2,3)4/h5-8,14,16-17H,9-11H2,1-4H3/t14-,16-,17-/m1/s1
InChIKeyYUXUVVMLCWDRAF-DJIMGWMZSA-N
XLogP3.71
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[(1S,4S,5S)-5-(4-tert-butylphenyl)-2-azabicyclo[2.2.1]heptan-2-yl]ethanone with MolForge

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Related Compounds

1-[(1R,4R,5R)-5-(4-methylphenyl)-2-azabicyclo[2.2.1]heptan-2-yl]ethanone
CID 164585322
2-(4-tert-butylphenyl)cyclopropan-1-ol
CID 142590960
[2-(4-tert-butylphenyl)cyclopropyl] acetate
CID 175297807
1-[2-(4-tert-butylphenyl)-1,3-thiazolidin-3-yl]ethanone
CID 4076126
1-tert-butyl-4-(2-fluorocyclopropyl)benzene
CID 134860876
2-(4-tert-butylphenyl)cyclopropan-1-amine
CID 43810325
(2,5-dihydroxypyrrol-1-yl) 2-(4-tert-butylphenyl)cyclopropane-1-carboxylate
CID 123563316
1-[7-(4-tert-butylphenyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone
CID 176615864
1-tert-butyl-4-[2-(trifluoromethyl)cyclopropyl]benzene
CID 67776684
1-tert-butyl-4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]benzene
CID 67951112
2-(4-tert-butylphenyl)adamantane
CID 13047727
[2-(4-tert-butylphenyl)aziridin-1-yl]-(4-methylphenyl)methanone
CID 139219312

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4S,5S)-5-(4-tert-butylphenyl)-2-azabicyclo[2.2.1]heptan-2-yl]ethanone?
The IUPAC name of 1-[(1S,4S,5S)-5-(4-tert-butylphenyl)-2-azabicyclo[2.2.1]heptan-2-yl]ethanone (CID 171466208) is 1-[(1S,4S,5S)-5-(4-tert-butylphenyl)-2-azabicyclo[2.2.1]heptan-2-yl]ethanone.
What is the SMILES notation for 1-[(1S,4S,5S)-5-(4-tert-butylphenyl)-2-azabicyclo[2.2.1]heptan-2-yl]ethanone?
The canonical SMILES for 1-[(1S,4S,5S)-5-(4-tert-butylphenyl)-2-azabicyclo[2.2.1]heptan-2-yl]ethanone is CC(=O)N1C[C@H]2C[C@@H]1C[C@@H]2c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-[(1S,4S,5S)-5-(4-tert-butylphenyl)-2-azabicyclo[2.2.1]heptan-2-yl]ethanone?
The InChIKey is YUXUVVMLCWDRAF-DJIMGWMZSA-N. The full InChI is InChI=1S/C18H25NO/c1-12(20)19-11-14-9-16(19)10-17(14)13-5-7-15(8-6-13)18(2,3)4/h5-8,14,16-17H,9-11H2,1-4H3/t14-,16-,17-/m1/s1.
What are the key properties of 1-[(1S,4S,5S)-5-(4-tert-butylphenyl)-2-azabicyclo[2.2.1]heptan-2-yl]ethanone?
1-[(1S,4S,5S)-5-(4-tert-butylphenyl)-2-azabicyclo[2.2.1]heptan-2-yl]ethanone has a molecular weight of 271.40 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4S,5S)-5-(4-tert-butylphenyl)-2-azabicyclo[2.2.1]heptan-2-yl]ethanone is sourced from PubChem (CID 171466208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).