(3R,4R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol

C20H28FNO2 — CID 72873705

IUPAC(3R,4R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
SMILESC[C@@H]1CN(C/C=C/c2ccc(F)cc2)CC[C@@]1(O)C1CCOCC1
InChIInChI=1S/C20H28FNO2/c1-16-15-22(11-2-3-17-4-6-19(21)7-5-17)12-10-20(16,23)18-8-13-24-14-9-18/h2-7,16,18,23H,8-15H2,1H3/b3-2+/t16-,20+/m1/s1
InChIKeyFJFFVIGBRYTRPP-PQGAMBOFSA-N
MW333.45 g/mol
LogP3.34
Rot. Bonds4

About (3R,4R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol

(3R,4R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol (PubChem CID 72873705) has the molecular formula C20H28FNO2 and a molecular weight of 333.45 g/mol. Its IUPAC name is (3R,4R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol.

Molecular Properties

Compound Name(3R,4R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
PubChem CID72873705
Molecular FormulaC20H28FNO2
Molecular Weight333.45 g/mol
Exact Mass333.21
IUPAC Name(3R,4R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
SMILESC[C@@H]1CN(C/C=C/c2ccc(F)cc2)CC[C@@]1(O)C1CCOCC1
InChIInChI=1S/C20H28FNO2/c1-16-15-22(11-2-3-17-4-6-19(21)7-5-17)12-10-20(16,23)18-8-13-24-14-9-18/h2-7,16,18,23H,8-15H2,1H3/b3-2+/t16-,20+/m1/s1
InChIKeyFJFFVIGBRYTRPP-PQGAMBOFSA-N
XLogP3.34
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,4R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol with MolForge

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Related Compounds

US11214540, Example 21
CID 142475107
(3R*,4R*)-1-(2,3-dihydro-1H-inden-2-yl)-3-methyl-4-(tetrahydro-2H-pyran-4-yl)piperidin-4-ol
CID 70712610
(3R*,4R*)-N-(2-fluorobenzyl)-4-hydroxy-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-piperidinecarboxamide
CID 72846157
9-Methyl-4-phenyl-1-oxa-9-azaspiro[5.5]undecane
CID 178294257
1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-4-(3-fluorobenzyl)piperazine
CID 56882875
(3R*,4R*)-1-[N-(4-fluorobenzyl)-N-methylglycyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)piperidin-4-ol
CID 70716307
(4S)-9-[(2,3-difluorophenyl)methyl]-4-(methoxymethyl)-1-oxa-9-azaspiro[5.5]undecan-4-ol
CID 164638773
1-[(4S)-4-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
CID 164641753
3-[2-(4-Fluorophenyl)ethyl]-2-piperidin-1-ylpentane-2,4-diol
CID 22413641
3-[2,2-Bis(4-fluorophenyl)ethyl]-2-piperidin-1-ylpentane-2,4-diol
CID 22413649
4-(2-Fluorophenyl)-1-(oxan-4-yl)piperidine
CID 58772142
(3R,4S)-1-[4-(4-fluorophenyl)butyl]-3-(1-hydroxyethyl)-4-methylpiperidin-4-ol
CID 67820846

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol?
The IUPAC name of (3R,4R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol (CID 72873705) is (3R,4R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol.
What is the SMILES notation for (3R,4R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol?
The canonical SMILES for (3R,4R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol is C[C@@H]1CN(C/C=C/c2ccc(F)cc2)CC[C@@]1(O)C1CCOCC1.
What is the InChIKey of (3R,4R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol?
The InChIKey is FJFFVIGBRYTRPP-PQGAMBOFSA-N. The full InChI is InChI=1S/C20H28FNO2/c1-16-15-22(11-2-3-17-4-6-19(21)7-5-17)12-10-20(16,23)18-8-13-24-14-9-18/h2-7,16,18,23H,8-15H2,1H3/b3-2+/t16-,20+/m1/s1.
What are the key properties of (3R,4R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol?
(3R,4R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol has a molecular weight of 333.45 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol is sourced from PubChem (CID 72873705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).