[(3R,5S)-3,5-dimethyl-1-adamantyl]-morpholin-4-ylmethanone

C17H27NO2 — CID 800139

IUPAC[(3R,5S)-3,5-dimethyl-1-adamantyl]-morpholin-4-ylmethanone
SMILESC[C@]12CC3CC(C(=O)N4CCOCC4)(C1)C[C@@](C)(C3)C2
InChIInChI=1S/C17H27NO2/c1-15-7-13-8-16(2,10-15)12-17(9-13,11-15)14(19)18-3-5-20-6-4-18/h13H,3-12H2,1-2H3/t13?,15-,16+,17?
InChIKeyWESZFTKMOIUTAU-JOHJCKIYSA-N
MW277.41 g/mol
LogP2.84
Rot. Bonds1

About [(3R,5S)-3,5-dimethyl-1-adamantyl]-morpholin-4-ylmethanone

[(3R,5S)-3,5-dimethyl-1-adamantyl]-morpholin-4-ylmethanone (PubChem CID 800139) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is [(3R,5S)-3,5-dimethyl-1-adamantyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(3R,5S)-3,5-dimethyl-1-adamantyl]-morpholin-4-ylmethanone
PubChem CID800139
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name[(3R,5S)-3,5-dimethyl-1-adamantyl]-morpholin-4-ylmethanone
SMILESC[C@]12CC3CC(C(=O)N4CCOCC4)(C1)C[C@@](C)(C3)C2
InChIInChI=1S/C17H27NO2/c1-15-7-13-8-16(2,10-15)12-17(9-13,11-15)14(19)18-3-5-20-6-4-18/h13H,3-12H2,1-2H3/t13?,15-,16+,17?
InChIKeyWESZFTKMOIUTAU-JOHJCKIYSA-N
XLogP2.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-3,5-dimethyl-1-adamantyl]-morpholin-4-ylmethanone?
The IUPAC name of [(3R,5S)-3,5-dimethyl-1-adamantyl]-morpholin-4-ylmethanone (CID 800139) is [(3R,5S)-3,5-dimethyl-1-adamantyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(3R,5S)-3,5-dimethyl-1-adamantyl]-morpholin-4-ylmethanone?
The canonical SMILES for [(3R,5S)-3,5-dimethyl-1-adamantyl]-morpholin-4-ylmethanone is C[C@]12CC3CC(C(=O)N4CCOCC4)(C1)C[C@@](C)(C3)C2.
What is the InChIKey of [(3R,5S)-3,5-dimethyl-1-adamantyl]-morpholin-4-ylmethanone?
The InChIKey is WESZFTKMOIUTAU-JOHJCKIYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-15-7-13-8-16(2,10-15)12-17(9-13,11-15)14(19)18-3-5-20-6-4-18/h13H,3-12H2,1-2H3/t13?,15-,16+,17?.
What are the key properties of [(3R,5S)-3,5-dimethyl-1-adamantyl]-morpholin-4-ylmethanone?
[(3R,5S)-3,5-dimethyl-1-adamantyl]-morpholin-4-ylmethanone has a molecular weight of 277.41 g/mol, XLogP of 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-3,5-dimethyl-1-adamantyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 800139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).