1-[(1R,2S,3S,5S)-8-methyl-3-(2-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one

C18H25NO — CID 11777982

IUPAC1-[(1R,2S,3S,5S)-8-methyl-3-(2-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
SMILESCCC(=O)[C@H]1[C@@H](c2ccccc2C)C[C@@H]2CC[C@H]1N2C
InChIInChI=1S/C18H25NO/c1-4-17(20)18-15(14-8-6-5-7-12(14)2)11-13-9-10-16(18)19(13)3/h5-8,13,15-16,18H,4,9-11H2,1-3H3/t13-,15+,16+,18-/m0/s1
InChIKeyZTUCZFSOPHCNHB-ZDRJDWQYSA-N
MW271.40 g/mol
LogP3.54
Rot. Bonds3

About 1-[(1R,2S,3S,5S)-8-methyl-3-(2-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one

1-[(1R,2S,3S,5S)-8-methyl-3-(2-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one (PubChem CID 11777982) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is 1-[(1R,2S,3S,5S)-8-methyl-3-(2-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[(1R,2S,3S,5S)-8-methyl-3-(2-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
PubChem CID11777982
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC Name1-[(1R,2S,3S,5S)-8-methyl-3-(2-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
SMILESCCC(=O)[C@H]1[C@@H](c2ccccc2C)C[C@@H]2CC[C@H]1N2C
InChIInChI=1S/C18H25NO/c1-4-17(20)18-15(14-8-6-5-7-12(14)2)11-13-9-10-16(18)19(13)3/h5-8,13,15-16,18H,4,9-11H2,1-3H3/t13-,15+,16+,18-/m0/s1
InChIKeyZTUCZFSOPHCNHB-ZDRJDWQYSA-N
XLogP3.54
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,3S,5S)-8-methyl-3-(2-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one?
The IUPAC name of 1-[(1R,2S,3S,5S)-8-methyl-3-(2-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one (CID 11777982) is 1-[(1R,2S,3S,5S)-8-methyl-3-(2-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one.
What is the SMILES notation for 1-[(1R,2S,3S,5S)-8-methyl-3-(2-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one?
The canonical SMILES for 1-[(1R,2S,3S,5S)-8-methyl-3-(2-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one is CCC(=O)[C@H]1[C@@H](c2ccccc2C)C[C@@H]2CC[C@H]1N2C.
What is the InChIKey of 1-[(1R,2S,3S,5S)-8-methyl-3-(2-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one?
The InChIKey is ZTUCZFSOPHCNHB-ZDRJDWQYSA-N. The full InChI is InChI=1S/C18H25NO/c1-4-17(20)18-15(14-8-6-5-7-12(14)2)11-13-9-10-16(18)19(13)3/h5-8,13,15-16,18H,4,9-11H2,1-3H3/t13-,15+,16+,18-/m0/s1.
What are the key properties of 1-[(1R,2S,3S,5S)-8-methyl-3-(2-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one?
1-[(1R,2S,3S,5S)-8-methyl-3-(2-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one has a molecular weight of 271.40 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,3S,5S)-8-methyl-3-(2-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one is sourced from PubChem (CID 11777982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).