[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-morpholin-4-ylmethanone

C20H28N2O2 — CID 10449195

IUPAC[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-morpholin-4-ylmethanone
SMILESCc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)N2CCOCC2)N3C)cc1
InChIInChI=1S/C20H28N2O2/c1-14-3-5-15(6-4-14)17-13-16-7-8-18(21(16)2)19(17)20(23)22-9-11-24-12-10-22/h3-6,16-19H,7-13H2,1-2H3/t16-,17+,18+,19-/m0/s1
InChIKeySAGKYUWOOFCCBT-MANSERQUSA-N
MW328.46 g/mol
LogP2.42
Rot. Bonds2

About [(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-morpholin-4-ylmethanone

[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-morpholin-4-ylmethanone (PubChem CID 10449195) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is [(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-morpholin-4-ylmethanone
PubChem CID10449195
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-morpholin-4-ylmethanone
SMILESCc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)N2CCOCC2)N3C)cc1
InChIInChI=1S/C20H28N2O2/c1-14-3-5-15(6-4-14)17-13-16-7-8-18(21(16)2)19(17)20(23)22-9-11-24-12-10-22/h3-6,16-19H,7-13H2,1-2H3/t16-,17+,18+,19-/m0/s1
InChIKeySAGKYUWOOFCCBT-MANSERQUSA-N
XLogP2.42
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid
CID 10491526
(4-methylphenyl) (3S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 59919535
1-[(2R,3S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 57219794
(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
1-[(2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]ethanone
CID 67843567
(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
1-[3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]ethanone
CID 19006316
(1R,2S,3S,5S)-3-[4-(furan-3-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
CID 11695292
(1R,2R,3S,5S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide
CID 67732305
(3S,5R)-N-(2-amino-4,5-dichlorophenyl)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxamide
CID 91414318
1-[(1R,2S,3S,5S)-8-methyl-3-(4-phenylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 10404601

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-morpholin-4-ylmethanone (CID 10449195) is [(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-morpholin-4-ylmethanone is Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)N2CCOCC2)N3C)cc1.
What is the InChIKey of [(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-morpholin-4-ylmethanone?
The InChIKey is SAGKYUWOOFCCBT-MANSERQUSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-14-3-5-15(6-4-14)17-13-16-7-8-18(21(16)2)19(17)20(23)22-9-11-24-12-10-22/h3-6,16-19H,7-13H2,1-2H3/t16-,17+,18+,19-/m0/s1.
What are the key properties of [(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-morpholin-4-ylmethanone?
[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-morpholin-4-ylmethanone has a molecular weight of 328.46 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 10449195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).