(2R,4S,5R)-2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)-4-phenylpiperidin-4-ol

C18H25NO — CID 7068890

IUPAC(2R,4S,5R)-2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)-4-phenylpiperidin-4-ol
SMILESC#CC(C)(C)N1C[C@@H](C)[C@](O)(c2ccccc2)C[C@H]1C
InChIInChI=1S/C18H25NO/c1-6-17(4,5)19-13-14(2)18(20,12-15(19)3)16-10-8-7-9-11-16/h1,7-11,14-15,20H,12-13H2,2-5H3/t14-,15-,18+/m1/s1
InChIKeyIAAKUFFGGFOSEZ-RKVPGOIHSA-N
MW271.40 g/mol
LogP3.02
Rot. Bonds2

About (2R,4S,5R)-2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)-4-phenylpiperidin-4-ol

(2R,4S,5R)-2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)-4-phenylpiperidin-4-ol (PubChem CID 7068890) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is (2R,4S,5R)-2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)-4-phenylpiperidin-4-ol.

Molecular Properties

Compound Name(2R,4S,5R)-2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)-4-phenylpiperidin-4-ol
PubChem CID7068890
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC Name(2R,4S,5R)-2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)-4-phenylpiperidin-4-ol
SMILESC#CC(C)(C)N1C[C@@H](C)[C@](O)(c2ccccc2)C[C@H]1C
InChIInChI=1S/C18H25NO/c1-6-17(4,5)19-13-14(2)18(20,12-15(19)3)16-10-8-7-9-11-16/h1,7-11,14-15,20H,12-13H2,2-5H3/t14-,15-,18+/m1/s1
InChIKeyIAAKUFFGGFOSEZ-RKVPGOIHSA-N
XLogP3.02
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)-4-phenylpiperidin-4-ol;hydrobromide
CID 2838445
(2R,4S,5S)-1-ethyl-2,5-dimethyl-4-phenylpiperidin-4-ol
CID 7079870
(2R,4S,5R)-2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)-4-phenylpiperidin-1-ium-4-ol
CID 7068889
(2S,4S,5S)-1,2,5-trimethyl-4-(4-methylphenyl)piperidin-4-ol
CID 11879284
(1R,2S,5R)-2,5-dimethyl-1-phenylcyclohexan-1-ol
CID 124672757
(2S,4R,5S)-2,5-dimethyl-4-phenylpiperidin-4-ol
CID 100815418
trans-(1S,2R)-2,4,4-trimethyl-1-phenylcyclopentan-1-ol
CID 124681224
3-methyl-4-phenyl-1-propan-2-ylpiperidin-4-ol
CID 134380041
(3S,4R)-1-(dimethylamino)-3-methyl-4-phenylpiperidin-4-ol
CID 125493739
1-benzyl-3-methyl-4-phenylpiperidin-4-ol
CID 3829784
cis-(1R,2R)-2-methyl-1-phenylcyclopentan-1-ol
CID 12611391
(2R,4S,5S)-2,5-dimethyl-4-phenyl-1-propan-2-ylpiperidin-1-ium-4-ol
CID 7208630

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)-4-phenylpiperidin-4-ol?
The IUPAC name of (2R,4S,5R)-2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)-4-phenylpiperidin-4-ol (CID 7068890) is (2R,4S,5R)-2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)-4-phenylpiperidin-4-ol.
What is the SMILES notation for (2R,4S,5R)-2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)-4-phenylpiperidin-4-ol?
The canonical SMILES for (2R,4S,5R)-2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)-4-phenylpiperidin-4-ol is C#CC(C)(C)N1C[C@@H](C)[C@](O)(c2ccccc2)C[C@H]1C.
What is the InChIKey of (2R,4S,5R)-2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)-4-phenylpiperidin-4-ol?
The InChIKey is IAAKUFFGGFOSEZ-RKVPGOIHSA-N. The full InChI is InChI=1S/C18H25NO/c1-6-17(4,5)19-13-14(2)18(20,12-15(19)3)16-10-8-7-9-11-16/h1,7-11,14-15,20H,12-13H2,2-5H3/t14-,15-,18+/m1/s1.
What are the key properties of (2R,4S,5R)-2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)-4-phenylpiperidin-4-ol?
(2R,4S,5R)-2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)-4-phenylpiperidin-4-ol has a molecular weight of 271.40 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)-4-phenylpiperidin-4-ol is sourced from PubChem (CID 7068890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).