(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(2-methylpent-4-yn-2-yloxy)propan-2-ol

C16H29NO2 — CID 35581605

IUPAC(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(2-methylpent-4-yn-2-yloxy)propan-2-ol
SMILESC#CCC(C)(C)OC[C@H](O)CN1[C@H](C)CCC[C@@H]1C
InChIInChI=1S/C16H29NO2/c1-6-10-16(4,5)19-12-15(18)11-17-13(2)8-7-9-14(17)3/h1,13-15,18H,7-12H2,2-5H3/t13-,14+,15-/m1/s1
InChIKeyMOTGQRKAMWOHKT-QLFBSQMISA-N
MW267.41 g/mol
LogP2.43
Rot. Bonds6

About (2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(2-methylpent-4-yn-2-yloxy)propan-2-ol

(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(2-methylpent-4-yn-2-yloxy)propan-2-ol (PubChem CID 35581605) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is (2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(2-methylpent-4-yn-2-yloxy)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(2-methylpent-4-yn-2-yloxy)propan-2-ol
PubChem CID35581605
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Name(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(2-methylpent-4-yn-2-yloxy)propan-2-ol
SMILESC#CCC(C)(C)OC[C@H](O)CN1[C@H](C)CCC[C@@H]1C
InChIInChI=1S/C16H29NO2/c1-6-10-16(4,5)19-12-15(18)11-17-13(2)8-7-9-14(17)3/h1,13-15,18H,7-12H2,2-5H3/t13-,14+,15-/m1/s1
InChIKeyMOTGQRKAMWOHKT-QLFBSQMISA-N
XLogP2.43
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-(2-methylpent-4-yn-2-yloxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 35581643
(2S)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-(2-methylpent-4-yn-2-yloxy)propan-2-ol
CID 51680092
(2R)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-(2-methylpent-4-yn-2-yloxy)propan-2-ol
CID 100811217
(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
(2S)-1-(2-tert-butylphenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 6593723
(2S)-1-amino-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol
CID 130492440
(2R)-1-(1-adamantyloxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 42584459
(2S)-1-(2,6-dimethylpiperidin-1-yl)propan-2-ol
CID 103934908
(2R)-1-(2-tert-butyl-4-methylphenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 34886987
(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
(2S)-1-(2,4-dibromophenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 51678289

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(2-methylpent-4-yn-2-yloxy)propan-2-ol?
The IUPAC name of (2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(2-methylpent-4-yn-2-yloxy)propan-2-ol (CID 35581605) is (2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(2-methylpent-4-yn-2-yloxy)propan-2-ol.
What is the SMILES notation for (2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(2-methylpent-4-yn-2-yloxy)propan-2-ol?
The canonical SMILES for (2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(2-methylpent-4-yn-2-yloxy)propan-2-ol is C#CCC(C)(C)OC[C@H](O)CN1[C@H](C)CCC[C@@H]1C.
What is the InChIKey of (2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(2-methylpent-4-yn-2-yloxy)propan-2-ol?
The InChIKey is MOTGQRKAMWOHKT-QLFBSQMISA-N. The full InChI is InChI=1S/C16H29NO2/c1-6-10-16(4,5)19-12-15(18)11-17-13(2)8-7-9-14(17)3/h1,13-15,18H,7-12H2,2-5H3/t13-,14+,15-/m1/s1.
What are the key properties of (2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(2-methylpent-4-yn-2-yloxy)propan-2-ol?
(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(2-methylpent-4-yn-2-yloxy)propan-2-ol has a molecular weight of 267.41 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(2-methylpent-4-yn-2-yloxy)propan-2-ol is sourced from PubChem (CID 35581605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).