(3R,4S)-1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3,4-dimethylpiperidin-4-ol

C17H23NO2 — CID 70761370

IUPAC(3R,4S)-1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3,4-dimethylpiperidin-4-ol
SMILESC[C@@H]1CN(Cc2ccc(C#CCO)cc2)CC[C@]1(C)O
InChIInChI=1S/C17H23NO2/c1-14-12-18(10-9-17(14,2)20)13-16-7-5-15(6-8-16)4-3-11-19/h5-8,14,19-20H,9-13H2,1-2H3/t14-,17+/m1/s1
InChIKeyILDJFUBEFKYFKZ-PBHICJAKSA-N
MW273.38 g/mol
LogP1.62
Rot. Bonds2

About (3R,4S)-1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3,4-dimethylpiperidin-4-ol

(3R,4S)-1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3,4-dimethylpiperidin-4-ol (PubChem CID 70761370) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is (3R,4S)-1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3,4-dimethylpiperidin-4-ol.

Molecular Properties

Compound Name(3R,4S)-1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3,4-dimethylpiperidin-4-ol
PubChem CID70761370
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name(3R,4S)-1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3,4-dimethylpiperidin-4-ol
SMILESC[C@@H]1CN(Cc2ccc(C#CCO)cc2)CC[C@]1(C)O
InChIInChI=1S/C17H23NO2/c1-14-12-18(10-9-17(14,2)20)13-16-7-5-15(6-8-16)4-3-11-19/h5-8,14,19-20H,9-13H2,1-2H3/t14-,17+/m1/s1
InChIKeyILDJFUBEFKYFKZ-PBHICJAKSA-N
XLogP1.62
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-4-methylpiperidine-3,4-diol
CID 72891435
3-[4-[(3-methoxypiperidin-1-yl)methyl]phenyl]prop-2-yn-1-ol
CID 102964608
1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]piperidin-3-ol
CID 54970174
3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-yn-1-ol
CID 54969834
3-[4-[[(9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]methyl]phenyl]prop-2-yn-1-ol
CID 95137387
4-[(4-hydroxy-4-methyl-3-pyrrolidin-1-ylpiperidin-1-yl)methyl]benzonitrile
CID 156601738
1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4-methylpiperidin-4-ol
CID 81103699
4-[4-[(3,4-dimethylpyrrolidin-1-yl)methyl]phenyl]but-3-yn-1-ol
CID 79184277
3-[4-[[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methyl]phenyl]prop-2-yn-1-ol
CID 77085058
3-[4-[[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methyl]phenyl]prop-2-yn-1-ol
CID 99931690
3-[4-[(2-ethylpyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-ol
CID 54969684
1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3-methylpyrrolidin-3-ol
CID 103357989

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3,4-dimethylpiperidin-4-ol?
The IUPAC name of (3R,4S)-1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3,4-dimethylpiperidin-4-ol (CID 70761370) is (3R,4S)-1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3,4-dimethylpiperidin-4-ol.
What is the SMILES notation for (3R,4S)-1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3,4-dimethylpiperidin-4-ol?
The canonical SMILES for (3R,4S)-1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3,4-dimethylpiperidin-4-ol is C[C@@H]1CN(Cc2ccc(C#CCO)cc2)CC[C@]1(C)O.
What is the InChIKey of (3R,4S)-1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3,4-dimethylpiperidin-4-ol?
The InChIKey is ILDJFUBEFKYFKZ-PBHICJAKSA-N. The full InChI is InChI=1S/C17H23NO2/c1-14-12-18(10-9-17(14,2)20)13-16-7-5-15(6-8-16)4-3-11-19/h5-8,14,19-20H,9-13H2,1-2H3/t14-,17+/m1/s1.
What are the key properties of (3R,4S)-1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3,4-dimethylpiperidin-4-ol?
(3R,4S)-1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3,4-dimethylpiperidin-4-ol has a molecular weight of 273.38 g/mol, XLogP of 1.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3,4-dimethylpiperidin-4-ol is sourced from PubChem (CID 70761370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).