(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(4-fluorophenyl)methyl]piperidin-3-ol

C19H20FNO3 — CID 56713649

IUPAC(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(4-fluorophenyl)methyl]piperidin-3-ol
SMILESO[C@@H]1CN(Cc2ccc(F)cc2)CC[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C19H20FNO3/c20-15-4-1-13(2-5-15)10-21-8-7-16(17(22)11-21)14-3-6-18-19(9-14)24-12-23-18/h1-6,9,16-17,22H,7-8,10-12H2/t16-,17+/m0/s1
InChIKeyTVNBQFOHDYHKER-DLBZAZTESA-N
MW329.37 g/mol
LogP2.90
Rot. Bonds3

About (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(4-fluorophenyl)methyl]piperidin-3-ol

(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(4-fluorophenyl)methyl]piperidin-3-ol (PubChem CID 56713649) has the molecular formula C19H20FNO3 and a molecular weight of 329.37 g/mol. Its IUPAC name is (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(4-fluorophenyl)methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(4-fluorophenyl)methyl]piperidin-3-ol
PubChem CID56713649
Molecular FormulaC19H20FNO3
Molecular Weight329.37 g/mol
Exact Mass329.14
IUPAC Name(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(4-fluorophenyl)methyl]piperidin-3-ol
SMILESO[C@@H]1CN(Cc2ccc(F)cc2)CC[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C19H20FNO3/c20-15-4-1-13(2-5-15)10-21-8-7-16(17(22)11-21)14-3-6-18-19(9-14)24-12-23-18/h1-6,9,16-17,22H,7-8,10-12H2/t16-,17+/m0/s1
InChIKeyTVNBQFOHDYHKER-DLBZAZTESA-N
XLogP2.90
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(3-methylthiophen-2-yl)methyl]piperidin-3-ol
CID 50971136
4-[[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid
CID 50973523
(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-3-ol
CID 50949951
N-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 25249260
(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-3-ol
CID 50977076
(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(1-propylimidazol-2-yl)methyl]piperidin-3-ol
CID 50968231
(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-(oxan-4-yl)piperidin-3-ol
CID 56722210
4-[[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]-N-methylbenzenesulfonamide
CID 50982110
[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-(2-fluorophenyl)methanone
CID 56714249
7-[[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]-4-methylchromen-2-one
CID 50979562
(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-(1,4-dithiepan-6-yl)piperidin-3-ol
CID 56715267
[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-cyclopentylmethanone
CID 56716099

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(4-fluorophenyl)methyl]piperidin-3-ol?
The IUPAC name of (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(4-fluorophenyl)methyl]piperidin-3-ol (CID 56713649) is (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(4-fluorophenyl)methyl]piperidin-3-ol.
What is the SMILES notation for (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(4-fluorophenyl)methyl]piperidin-3-ol?
The canonical SMILES for (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(4-fluorophenyl)methyl]piperidin-3-ol is O[C@@H]1CN(Cc2ccc(F)cc2)CC[C@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(4-fluorophenyl)methyl]piperidin-3-ol?
The InChIKey is TVNBQFOHDYHKER-DLBZAZTESA-N. The full InChI is InChI=1S/C19H20FNO3/c20-15-4-1-13(2-5-15)10-21-8-7-16(17(22)11-21)14-3-6-18-19(9-14)24-12-23-18/h1-6,9,16-17,22H,7-8,10-12H2/t16-,17+/m0/s1.
What are the key properties of (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(4-fluorophenyl)methyl]piperidin-3-ol?
(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(4-fluorophenyl)methyl]piperidin-3-ol has a molecular weight of 329.37 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(4-fluorophenyl)methyl]piperidin-3-ol is sourced from PubChem (CID 56713649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).