(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-[2-(4-fluorophenoxy)ethoxy]propan-2-ol

C18H28FNO3 — CID 100802808

IUPAC(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-[2-(4-fluorophenoxy)ethoxy]propan-2-ol
SMILESC[C@@H]1C[C@@H](C)CN(C[C@@H](O)COCCOc2ccc(F)cc2)C1
InChIInChI=1S/C18H28FNO3/c1-14-9-15(2)11-20(10-14)12-17(21)13-22-7-8-23-18-5-3-16(19)4-6-18/h3-6,14-15,17,21H,7-13H2,1-2H3/t14-,15-,17-/m1/s1
InChIKeyVFTHHKBDAZXHKY-BFYDXBDKSA-N
MW325.42 g/mol
LogP2.56
Rot. Bonds8

About (2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-[2-(4-fluorophenoxy)ethoxy]propan-2-ol

(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-[2-(4-fluorophenoxy)ethoxy]propan-2-ol (PubChem CID 100802808) has the molecular formula C18H28FNO3 and a molecular weight of 325.42 g/mol. Its IUPAC name is (2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-[2-(4-fluorophenoxy)ethoxy]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-[2-(4-fluorophenoxy)ethoxy]propan-2-ol
PubChem CID100802808
Molecular FormulaC18H28FNO3
Molecular Weight325.42 g/mol
Exact Mass325.21
IUPAC Name(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-[2-(4-fluorophenoxy)ethoxy]propan-2-ol
SMILESC[C@@H]1C[C@@H](C)CN(C[C@@H](O)COCCOc2ccc(F)cc2)C1
InChIInChI=1S/C18H28FNO3/c1-14-9-15(2)11-20(10-14)12-17(21)13-22-7-8-23-18-5-3-16(19)4-6-18/h3-6,14-15,17,21H,7-13H2,1-2H3/t14-,15-,17-/m1/s1
InChIKeyVFTHHKBDAZXHKY-BFYDXBDKSA-N
XLogP2.56
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[2-(4-tert-butylphenoxy)ethoxy]-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol
CID 51422962
(2S)-1-[2-(3,4-dimethylphenoxy)ethoxy]-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol
CID 7424644
(2S)-1-[2-(2-bromophenoxy)ethoxy]-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol
CID 7424701
(2R)-1-(4-bromophenoxy)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol
CID 42559881
(2R)-1-[2-(2,4-ditert-butylphenoxy)ethoxy]-3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol
CID 100798495
(2S)-1-[2-(4-chlorophenoxy)ethoxy]-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-2-ol
CID 7165338
1-(4-tert-butylphenoxy)-3-(3,5-dimethylpiperidin-1-yl)propan-2-ol
CID 3415688
(2R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-(2-fluorophenoxy)propan-2-ol
CID 27044185
1-(3,5-dimethylpiperidin-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 4914511
1-[2-(4-bromophenoxy)ethoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol;hydrochloride
CID 12006100
1-[4-[(2S)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenyl]ethanone
CID 7157868
N-[4-[(2S)-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenyl]acetamide
CID 51422964

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-[2-(4-fluorophenoxy)ethoxy]propan-2-ol?
The IUPAC name of (2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-[2-(4-fluorophenoxy)ethoxy]propan-2-ol (CID 100802808) is (2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-[2-(4-fluorophenoxy)ethoxy]propan-2-ol.
What is the SMILES notation for (2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-[2-(4-fluorophenoxy)ethoxy]propan-2-ol?
The canonical SMILES for (2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-[2-(4-fluorophenoxy)ethoxy]propan-2-ol is C[C@@H]1C[C@@H](C)CN(C[C@@H](O)COCCOc2ccc(F)cc2)C1.
What is the InChIKey of (2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-[2-(4-fluorophenoxy)ethoxy]propan-2-ol?
The InChIKey is VFTHHKBDAZXHKY-BFYDXBDKSA-N. The full InChI is InChI=1S/C18H28FNO3/c1-14-9-15(2)11-20(10-14)12-17(21)13-22-7-8-23-18-5-3-16(19)4-6-18/h3-6,14-15,17,21H,7-13H2,1-2H3/t14-,15-,17-/m1/s1.
What are the key properties of (2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-[2-(4-fluorophenoxy)ethoxy]propan-2-ol?
(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-[2-(4-fluorophenoxy)ethoxy]propan-2-ol has a molecular weight of 325.42 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-[2-(4-fluorophenoxy)ethoxy]propan-2-ol is sourced from PubChem (CID 100802808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).