(2S)-1-(2-tert-butylphenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol

C20H33NO2 — CID 6593723

IUPAC(2S)-1-(2-tert-butylphenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
SMILESC[C@H]1CCC[C@H](C)N1C[C@H](O)COc1ccccc1C(C)(C)C
InChIInChI=1S/C20H33NO2/c1-15-9-8-10-16(2)21(15)13-17(22)14-23-19-12-7-6-11-18(19)20(3,4)5/h6-7,11-12,15-17,22H,8-10,13-14H2,1-5H3/t15-,16-,17-/m0/s1
InChIKeyHNHQAOOBEYWCDN-ULQDDVLXSA-N
MW319.49 g/mol
LogP3.99
Rot. Bonds5

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

(2S)-1-(2-tert-butylphenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol (PubChem CID 6593723) has the molecular formula C20H33NO2 and a molecular weight of 319.49 g/mol. Its IUPAC name is (2S)-1-(2-tert-butylphenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(2-tert-butylphenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
PubChem CID6593723
Molecular FormulaC20H33NO2
Molecular Weight319.49 g/mol
Exact Mass319.25
IUPAC Name(2S)-1-(2-tert-butylphenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
SMILESC[C@H]1CCC[C@H](C)N1C[C@H](O)COc1ccccc1C(C)(C)C
InChIInChI=1S/C20H33NO2/c1-15-9-8-10-16(2)21(15)13-17(22)14-23-19-12-7-6-11-18(19)20(3,4)5/h6-7,11-12,15-17,22H,8-10,13-14H2,1-5H3/t15-,16-,17-/m0/s1
InChIKeyHNHQAOOBEYWCDN-ULQDDVLXSA-N
XLogP3.99
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.49
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-1-(2-tert-butylphenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol with MolForge

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Related Compounds

(2R)-1-(2-tert-butyl-4-methylphenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 34886987
(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 11901367
(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-[4-[(2S)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 124721948
1-(2,4-dimethylphenoxy)-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol
CID 2770301
(2S)-1-(2,4-dimethylphenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 11863217
(2S)-1-(2,4-dibromophenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 51678289
(2S)-1-(4-aminophenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 7064800
(2S)-1-(4-aminophenoxy)-3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 7064804
1-(2,6-dimethylpiperidin-1-yl)-3-(3-methylphenoxy)propan-2-ol
CID 4728819
(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
CID 7079783
1-(2,6-dimethylpiperidin-1-yl)-3-phenylmethoxypropan-2-ol chloride
CID 21236643
(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 34065291

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-tert-butylphenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-(2-tert-butylphenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol (CID 6593723) is (2S)-1-(2-tert-butylphenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-(2-tert-butylphenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-(2-tert-butylphenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol is C[C@H]1CCC[C@H](C)N1C[C@H](O)COc1ccccc1C(C)(C)C.
What is the InChIKey of (2S)-1-(2-tert-butylphenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol?
The InChIKey is HNHQAOOBEYWCDN-ULQDDVLXSA-N. The full InChI is InChI=1S/C20H33NO2/c1-15-9-8-10-16(2)21(15)13-17(22)14-23-19-12-7-6-11-18(19)20(3,4)5/h6-7,11-12,15-17,22H,8-10,13-14H2,1-5H3/t15-,16-,17-/m0/s1.
What are the key properties of (2S)-1-(2-tert-butylphenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol?
(2S)-1-(2-tert-butylphenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol has a molecular weight of 319.49 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-tert-butylphenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol is sourced from PubChem (CID 6593723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).