[(3R,5R)-3,5-dimethyl-1-adamantyl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone

C19H31NO2 — CID 98211204

IUPAC[(3R,5R)-3,5-dimethyl-1-adamantyl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone
SMILESC[C@H]1CN(C(=O)C23CC4C[C@@](C)(C2)C[C@@](C)(C4)C3)C[C@H](C)O1
InChIInChI=1S/C19H31NO2/c1-13-8-20(9-14(2)22-13)16(21)19-7-15-5-17(3,11-19)10-18(4,6-15)12-19/h13-15H,5-12H2,1-4H3/t13-,14-,15?,17+,18+,19?/m0/s1
InChIKeyOVLKUSWBFCKOFN-DTSAXDPHSA-N
MW305.46 g/mol
LogP3.62
Rot. Bonds1

About [(3R,5R)-3,5-dimethyl-1-adamantyl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone

[(3R,5R)-3,5-dimethyl-1-adamantyl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone (PubChem CID 98211204) has the molecular formula C19H31NO2 and a molecular weight of 305.46 g/mol. Its IUPAC name is [(3R,5R)-3,5-dimethyl-1-adamantyl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name[(3R,5R)-3,5-dimethyl-1-adamantyl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone
PubChem CID98211204
Molecular FormulaC19H31NO2
Molecular Weight305.46 g/mol
Exact Mass305.24
IUPAC Name[(3R,5R)-3,5-dimethyl-1-adamantyl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone
SMILESC[C@H]1CN(C(=O)C23CC4C[C@@](C)(C2)C[C@@](C)(C4)C3)C[C@H](C)O1
InChIInChI=1S/C19H31NO2/c1-13-8-20(9-14(2)22-13)16(21)19-7-15-5-17(3,11-19)10-18(4,6-15)12-19/h13-15H,5-12H2,1-4H3/t13-,14-,15?,17+,18+,19?/m0/s1
InChIKeyOVLKUSWBFCKOFN-DTSAXDPHSA-N
XLogP3.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.46
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-3,5-dimethyl-1-adamantyl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone?
The IUPAC name of [(3R,5R)-3,5-dimethyl-1-adamantyl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone (CID 98211204) is [(3R,5R)-3,5-dimethyl-1-adamantyl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone.
What is the SMILES notation for [(3R,5R)-3,5-dimethyl-1-adamantyl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone?
The canonical SMILES for [(3R,5R)-3,5-dimethyl-1-adamantyl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone is C[C@H]1CN(C(=O)C23CC4C[C@@](C)(C2)C[C@@](C)(C4)C3)C[C@H](C)O1.
What is the InChIKey of [(3R,5R)-3,5-dimethyl-1-adamantyl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone?
The InChIKey is OVLKUSWBFCKOFN-DTSAXDPHSA-N. The full InChI is InChI=1S/C19H31NO2/c1-13-8-20(9-14(2)22-13)16(21)19-7-15-5-17(3,11-19)10-18(4,6-15)12-19/h13-15H,5-12H2,1-4H3/t13-,14-,15?,17+,18+,19?/m0/s1.
What are the key properties of [(3R,5R)-3,5-dimethyl-1-adamantyl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone?
[(3R,5R)-3,5-dimethyl-1-adamantyl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone has a molecular weight of 305.46 g/mol, XLogP of 3.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-3,5-dimethyl-1-adamantyl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone is sourced from PubChem (CID 98211204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).