(2R)-1-(2-tert-butyl-4-methylphenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol

C21H35NO2 — CID 34886987

IUPAC(2R)-1-(2-tert-butyl-4-methylphenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
SMILESCc1ccc(OC[C@H](O)CN2[C@H](C)CCC[C@@H]2C)c(C(C)(C)C)c1
InChIInChI=1S/C21H35NO2/c1-15-10-11-20(19(12-15)21(4,5)6)24-14-18(23)13-22-16(2)8-7-9-17(22)3/h10-12,16-18,23H,7-9,13-14H2,1-6H3/t16-,17+,18-/m1/s1
InChIKeyJLKSJXCQCJQNRN-FGTMMUONSA-N
MW333.52 g/mol
LogP4.30
Rot. Bonds5

About (2R)-1-(2-tert-butyl-4-methylphenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol

(2R)-1-(2-tert-butyl-4-methylphenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol (PubChem CID 34886987) has the molecular formula C21H35NO2 and a molecular weight of 333.52 g/mol. Its IUPAC name is (2R)-1-(2-tert-butyl-4-methylphenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(2-tert-butyl-4-methylphenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
PubChem CID34886987
Molecular FormulaC21H35NO2
Molecular Weight333.52 g/mol
Exact Mass333.27
IUPAC Name(2R)-1-(2-tert-butyl-4-methylphenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
SMILESCc1ccc(OC[C@H](O)CN2[C@H](C)CCC[C@@H]2C)c(C(C)(C)C)c1
InChIInChI=1S/C21H35NO2/c1-15-10-11-20(19(12-15)21(4,5)6)24-14-18(23)13-22-16(2)8-7-9-17(22)3/h10-12,16-18,23H,7-9,13-14H2,1-6H3/t16-,17+,18-/m1/s1
InChIKeyJLKSJXCQCJQNRN-FGTMMUONSA-N
XLogP4.30
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.52
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-1-(2-tert-butyl-4-methylphenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol with MolForge

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Related Compounds

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-tert-butylphenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 6593723
(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
CID 7079783
1-(2-tert-butyl-4-methylphenoxy)-3-(3,5-dimethylpiperidin-1-yl)propan-2-ol
CID 3416270
(2R)-1-(2-tert-butyl-4-methylphenoxy)-3-(cyclopentylamino)propan-2-ol
CID 2304367
1-(2,6-dimethylpiperidin-1-yl)-3-(3-methylphenoxy)propan-2-ol
CID 4728819
(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 11901367
(2S)-1-(2,4-dibromophenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 51678289
(2R)-1-(2-tert-butyl-4-methylphenoxy)-3-[4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-1-yl]propan-2-ol
CID 7126932
(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
(2R)-1-(4-benzylpiperazin-1-yl)-3-(2-tert-butyl-4-methylphenoxy)propan-2-ol
CID 34065349

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2-tert-butyl-4-methylphenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-(2-tert-butyl-4-methylphenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol (CID 34886987) is (2R)-1-(2-tert-butyl-4-methylphenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-(2-tert-butyl-4-methylphenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-(2-tert-butyl-4-methylphenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol is Cc1ccc(OC[C@H](O)CN2[C@H](C)CCC[C@@H]2C)c(C(C)(C)C)c1.
What is the InChIKey of (2R)-1-(2-tert-butyl-4-methylphenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol?
The InChIKey is JLKSJXCQCJQNRN-FGTMMUONSA-N. The full InChI is InChI=1S/C21H35NO2/c1-15-10-11-20(19(12-15)21(4,5)6)24-14-18(23)13-22-16(2)8-7-9-17(22)3/h10-12,16-18,23H,7-9,13-14H2,1-6H3/t16-,17+,18-/m1/s1.
What are the key properties of (2R)-1-(2-tert-butyl-4-methylphenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol?
(2R)-1-(2-tert-butyl-4-methylphenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol has a molecular weight of 333.52 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2-tert-butyl-4-methylphenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol is sourced from PubChem (CID 34886987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).