[(3R,5S)-3,5-dimethyl-1-adamantyl]-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone

C19H31NO3 — CID 100627695

IUPAC[(3R,5S)-3,5-dimethyl-1-adamantyl]-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
SMILESC[C@@H]1CO[C@@H](CO)CN1C(=O)C12CC3C[C@@](C)(C1)C[C@](C)(C3)C2
InChIInChI=1S/C19H31NO3/c1-13-9-23-15(8-21)7-20(13)16(22)19-6-14-4-17(2,11-19)10-18(3,5-14)12-19/h13-15,21H,4-12H2,1-3H3/t13-,14?,15-,17-,18+,19?/m1/s1
InChIKeyBWBPJESVBOKGJK-PJWFHGOCSA-N
MW321.46 g/mol
LogP2.59
Rot. Bonds2

About [(3R,5S)-3,5-dimethyl-1-adamantyl]-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone

[(3R,5S)-3,5-dimethyl-1-adamantyl]-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone (PubChem CID 100627695) has the molecular formula C19H31NO3 and a molecular weight of 321.46 g/mol. Its IUPAC name is [(3R,5S)-3,5-dimethyl-1-adamantyl]-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name[(3R,5S)-3,5-dimethyl-1-adamantyl]-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
PubChem CID100627695
Molecular FormulaC19H31NO3
Molecular Weight321.46 g/mol
Exact Mass321.23
IUPAC Name[(3R,5S)-3,5-dimethyl-1-adamantyl]-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
SMILESC[C@@H]1CO[C@@H](CO)CN1C(=O)C12CC3C[C@@](C)(C1)C[C@](C)(C3)C2
InChIInChI=1S/C19H31NO3/c1-13-9-23-15(8-21)7-20(13)16(22)19-6-14-4-17(2,11-19)10-18(3,5-14)12-19/h13-15,21H,4-12H2,1-3H3/t13-,14?,15-,17-,18+,19?/m1/s1
InChIKeyBWBPJESVBOKGJK-PJWFHGOCSA-N
XLogP2.59
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3R,5S)-3,5-dimethyl-1-adamantyl]-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone with MolForge

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Related Compounds

1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-(3-methylazetidin-3-yl)oxyethanone
CID 102656384
1-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]-3-methylcyclobutane-1-carbonitrile
CID 81202775
[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(2-methylthiolan-2-yl)methanone
CID 81452742
(3,5-dimethyl-1-adamantyl)-(2-methylpiperidin-1-yl)methanone
CID 112793031
2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-oxoacetic acid
CID 81208191
methyl 2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-oxoacetate
CID 112617487
[(3R,5R)-3,5-dimethyl-1-adamantyl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 98211204
(3,5-dimethyl-1-adamantyl)-(3,5-dimethylpiperazin-1-yl)methanone
CID 119564263
2-adamantyl-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 81196297
[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 104901299
[1-(aminomethyl)-4-methylcyclohexyl]-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 115442462
1-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]cycloheptane-1-carbothioamide
CID 81194882

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-3,5-dimethyl-1-adamantyl]-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone?
The IUPAC name of [(3R,5S)-3,5-dimethyl-1-adamantyl]-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone (CID 100627695) is [(3R,5S)-3,5-dimethyl-1-adamantyl]-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone.
What is the SMILES notation for [(3R,5S)-3,5-dimethyl-1-adamantyl]-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone?
The canonical SMILES for [(3R,5S)-3,5-dimethyl-1-adamantyl]-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone is C[C@@H]1CO[C@@H](CO)CN1C(=O)C12CC3C[C@@](C)(C1)C[C@](C)(C3)C2.
What is the InChIKey of [(3R,5S)-3,5-dimethyl-1-adamantyl]-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone?
The InChIKey is BWBPJESVBOKGJK-PJWFHGOCSA-N. The full InChI is InChI=1S/C19H31NO3/c1-13-9-23-15(8-21)7-20(13)16(22)19-6-14-4-17(2,11-19)10-18(3,5-14)12-19/h13-15,21H,4-12H2,1-3H3/t13-,14?,15-,17-,18+,19?/m1/s1.
What are the key properties of [(3R,5S)-3,5-dimethyl-1-adamantyl]-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone?
[(3R,5S)-3,5-dimethyl-1-adamantyl]-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone has a molecular weight of 321.46 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-3,5-dimethyl-1-adamantyl]-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone is sourced from PubChem (CID 100627695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).