1-[(1R,2S,3S,5S)-8-methyl-3-(4-phenylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one

C23H27NO — CID 10404601

IUPAC1-[(1R,2S,3S,5S)-8-methyl-3-(4-phenylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
SMILESCCC(=O)[C@H]1[C@@H](c2ccc(-c3ccccc3)cc2)C[C@@H]2CC[C@H]1N2C
InChIInChI=1S/C23H27NO/c1-3-22(25)23-20(15-19-13-14-21(23)24(19)2)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-12,19-21,23H,3,13-15H2,1-2H3/t19-,20+,21+,23-/m0/s1
InChIKeyLRNCQOVFCDKBFQ-GNXKAVGDSA-N
MW333.48 g/mol
LogP4.90
Rot. Bonds4

About 1-[(1R,2S,3S,5S)-8-methyl-3-(4-phenylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one

1-[(1R,2S,3S,5S)-8-methyl-3-(4-phenylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one (PubChem CID 10404601) has the molecular formula C23H27NO and a molecular weight of 333.48 g/mol. Its IUPAC name is 1-[(1R,2S,3S,5S)-8-methyl-3-(4-phenylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[(1R,2S,3S,5S)-8-methyl-3-(4-phenylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
PubChem CID10404601
Molecular FormulaC23H27NO
Molecular Weight333.48 g/mol
Exact Mass333.21
IUPAC Name1-[(1R,2S,3S,5S)-8-methyl-3-(4-phenylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
SMILESCCC(=O)[C@H]1[C@@H](c2ccc(-c3ccccc3)cc2)C[C@@H]2CC[C@H]1N2C
InChIInChI=1S/C23H27NO/c1-3-22(25)23-20(15-19-13-14-21(23)24(19)2)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-12,19-21,23H,3,13-15H2,1-2H3/t19-,20+,21+,23-/m0/s1
InChIKeyLRNCQOVFCDKBFQ-GNXKAVGDSA-N
XLogP4.90
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2R,3S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 57219794
1-[(2S,3S)-8-methyl-3-[4-(1-methylpyrrol-2-yl)phenyl]-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 18396809
1-[(1R,2S,3S,5S)-8-methyl-3-(4-propan-2-ylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 10424842
1-[(1R,2S,3S,5S)-8-methyl-3-(2-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 11777982
(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid
CID 10491526
1-[(1R,2S,3S,5S)-8-methyl-3-(4-methylnaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 10782036
(1R,2S,3S,5S)-3-[4-(furan-3-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
CID 11695292
methyl 8-methyl-3-[4-(2-phenylethyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 22896928
(2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
CID 11959456
(1R,2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
CID 18656995
methyl 8-methyl-3-(4-naphthalen-2-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10200108
(E)-5-iodo-1-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]pent-4-en-1-one
CID 101167095

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,3S,5S)-8-methyl-3-(4-phenylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one?
The IUPAC name of 1-[(1R,2S,3S,5S)-8-methyl-3-(4-phenylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one (CID 10404601) is 1-[(1R,2S,3S,5S)-8-methyl-3-(4-phenylphenyl)-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-(4-phenylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one?
The canonical SMILES for 1-[(1R,2S,3S,5S)-8-methyl-3-(4-phenylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one is CCC(=O)[C@H]1[C@@H](c2ccc(-c3ccccc3)cc2)C[C@@H]2CC[C@H]1N2C.
What is the InChIKey of 1-[(1R,2S,3S,5S)-8-methyl-3-(4-phenylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one?
The InChIKey is LRNCQOVFCDKBFQ-GNXKAVGDSA-N. The full InChI is InChI=1S/C23H27NO/c1-3-22(25)23-20(15-19-13-14-21(23)24(19)2)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-12,19-21,23H,3,13-15H2,1-2H3/t19-,20+,21+,23-/m0/s1.
What are the key properties of 1-[(1R,2S,3S,5S)-8-methyl-3-(4-phenylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one?
1-[(1R,2S,3S,5S)-8-methyl-3-(4-phenylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one has a molecular weight of 333.48 g/mol, XLogP of 4.90, 4 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-(4-phenylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one is sourced from PubChem (CID 10404601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).