(2R)-1-(1-adamantyloxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol

C20H35NO2 — CID 42584459

IUPAC(2R)-1-(1-adamantyloxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
SMILESC[C@@H]1CCC[C@H](C)N1C[C@@H](O)COC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H35NO2/c1-14-4-3-5-15(2)21(14)12-19(22)13-23-20-9-16-6-17(10-20)8-18(7-16)11-20/h14-19,22H,3-13H2,1-2H3/t14-,15+,16?,17?,18?,19-,20?/m1/s1
InChIKeyJKXCTIFAGZFWSE-HYCCEDHASA-N
MW321.51 g/mol
LogP3.60
Rot. Bonds5

About (2R)-1-(1-adamantyloxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol

(2R)-1-(1-adamantyloxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol (PubChem CID 42584459) has the molecular formula C20H35NO2 and a molecular weight of 321.51 g/mol. Its IUPAC name is (2R)-1-(1-adamantyloxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(1-adamantyloxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
PubChem CID42584459
Molecular FormulaC20H35NO2
Molecular Weight321.51 g/mol
Exact Mass321.27
IUPAC Name(2R)-1-(1-adamantyloxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
SMILESC[C@@H]1CCC[C@H](C)N1C[C@@H](O)COC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H35NO2/c1-14-4-3-5-15(2)21(14)12-19(22)13-23-20-9-16-6-17(10-20)8-18(7-16)11-20/h14-19,22H,3-13H2,1-2H3/t14-,15+,16?,17?,18?,19-,20?/m1/s1
InChIKeyJKXCTIFAGZFWSE-HYCCEDHASA-N
XLogP3.60
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.51
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(1-adamantyloxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-(1-adamantyloxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol (CID 42584459) is (2R)-1-(1-adamantyloxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-(1-adamantyloxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-(1-adamantyloxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol is C[C@@H]1CCC[C@H](C)N1C[C@@H](O)COC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2R)-1-(1-adamantyloxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol?
The InChIKey is JKXCTIFAGZFWSE-HYCCEDHASA-N. The full InChI is InChI=1S/C20H35NO2/c1-14-4-3-5-15(2)21(14)12-19(22)13-23-20-9-16-6-17(10-20)8-18(7-16)11-20/h14-19,22H,3-13H2,1-2H3/t14-,15+,16?,17?,18?,19-,20?/m1/s1.
What are the key properties of (2R)-1-(1-adamantyloxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol?
(2R)-1-(1-adamantyloxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol has a molecular weight of 321.51 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(1-adamantyloxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol is sourced from PubChem (CID 42584459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).