(4S)-4-benzyl-3-[2-[1-[[(2S)-6-hydroxy-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]piperidin-4-yl]ethyl]-1,3-oxazolidin-2-one

C26H32N2O5 — CID 77107335

IUPAC(4S)-4-benzyl-3-[2-[1-[[(2S)-6-hydroxy-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]piperidin-4-yl]ethyl]-1,3-oxazolidin-2-one
SMILESO=C1OC[C@H](Cc2ccccc2)N1CCC1CCN(C[C@H]2COc3cc(O)ccc3O2)CC1
InChIInChI=1S/C26H32N2O5/c29-22-6-7-24-25(15-22)31-18-23(33-24)16-27-11-8-19(9-12-27)10-13-28-21(17-32-26(28)30)14-20-4-2-1-3-5-20/h1-7,15,19,21,23,29H,8-14,16-18H2/t21-,23-/m0/s1
InChIKeyWCMLKUAXPVCQTE-GMAHTHKFSA-N
MW452.55 g/mol
LogP3.70
Rot. Bonds7

About (4S)-4-benzyl-3-[2-[1-[[(2S)-6-hydroxy-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]piperidin-4-yl]ethyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[2-[1-[[(2S)-6-hydroxy-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]piperidin-4-yl]ethyl]-1,3-oxazolidin-2-one (PubChem CID 77107335) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[2-[1-[[(2S)-6-hydroxy-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]piperidin-4-yl]ethyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[2-[1-[[(2S)-6-hydroxy-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]piperidin-4-yl]ethyl]-1,3-oxazolidin-2-one
PubChem CID77107335
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Name(4S)-4-benzyl-3-[2-[1-[[(2S)-6-hydroxy-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]piperidin-4-yl]ethyl]-1,3-oxazolidin-2-one
SMILESO=C1OC[C@H](Cc2ccccc2)N1CCC1CCN(C[C@H]2COc3cc(O)ccc3O2)CC1
InChIInChI=1S/C26H32N2O5/c29-22-6-7-24-25(15-22)31-18-23(33-24)16-27-11-8-19(9-12-27)10-13-28-21(17-32-26(28)30)14-20-4-2-1-3-5-20/h1-7,15,19,21,23,29H,8-14,16-18H2/t21-,23-/m0/s1
InChIKeyWCMLKUAXPVCQTE-GMAHTHKFSA-N
XLogP3.70
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4S)-4-benzyl-3-[2-[1-[[(2S)-6-hydroxy-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]piperidin-4-yl]ethyl]-1,3-oxazolidin-2-one with MolForge

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Related Compounds

(4S)-4-benzyl-3-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]ethyl]-1,3-oxazolidin-2-one;sulfane
CID 159611400
(4S)-4-benzyl-3-[2-[1-[[(3S)-6-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]ethyl]-1,3-oxazolidin-2-one;sulfane
CID 159781108
(4S)-3-[3-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]propyl]-4-[(4-hydroxyphenyl)methyl]-1,3-oxazolidin-2-one
CID 118531900
(4S)-3-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]ethyl]-4-[(4-phenylmethoxyphenyl)methyl]-1,3-oxazolidin-2-one
CID 90273112
(3S)-3-[[4-[2-[4-[(4-hydroxyphenyl)methyl]-2-oxo-1,3-oxazolidin-3-yl]ethyl]piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carbonitrile
CID 144663381
(4S)-4-benzyl-3-[2-[1-[(6-bromo-7-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]piperidin-4-yl]ethyl]-1,3-oxazolidin-2-one
CID 122679417
3-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-4-[(4-methoxyphenyl)methyl]-1,3-oxazolidin-2-one
CID 90273091
(4R)-3-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]ethyl]-4-[(4-hydroxyphenoxy)methyl]-1,3-oxazolidin-2-one
CID 77105522
(4S)-3-[3-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]propyl]-4-[(3,4-dimethoxyphenyl)methyl]-1,3-oxazolidin-2-one
CID 118531901
3-[2-[1-[[(2S)-6-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]piperidin-4-yl]ethyl]-1,3-oxazolidin-2-one
CID 144663448
4-benzyl-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine;oxalic acid
CID 11189142
1-benzyl-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]imidazolidin-2-one
CID 15839670

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[2-[1-[[(2S)-6-hydroxy-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]piperidin-4-yl]ethyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[2-[1-[[(2S)-6-hydroxy-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]piperidin-4-yl]ethyl]-1,3-oxazolidin-2-one (CID 77107335) is (4S)-4-benzyl-3-[2-[1-[[(2S)-6-hydroxy-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]piperidin-4-yl]ethyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[2-[1-[[(2S)-6-hydroxy-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]piperidin-4-yl]ethyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[2-[1-[[(2S)-6-hydroxy-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]piperidin-4-yl]ethyl]-1,3-oxazolidin-2-one is O=C1OC[C@H](Cc2ccccc2)N1CCC1CCN(C[C@H]2COc3cc(O)ccc3O2)CC1.
What is the InChIKey of (4S)-4-benzyl-3-[2-[1-[[(2S)-6-hydroxy-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]piperidin-4-yl]ethyl]-1,3-oxazolidin-2-one?
The InChIKey is WCMLKUAXPVCQTE-GMAHTHKFSA-N. The full InChI is InChI=1S/C26H32N2O5/c29-22-6-7-24-25(15-22)31-18-23(33-24)16-27-11-8-19(9-12-27)10-13-28-21(17-32-26(28)30)14-20-4-2-1-3-5-20/h1-7,15,19,21,23,29H,8-14,16-18H2/t21-,23-/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[2-[1-[[(2S)-6-hydroxy-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]piperidin-4-yl]ethyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[2-[1-[[(2S)-6-hydroxy-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]piperidin-4-yl]ethyl]-1,3-oxazolidin-2-one has a molecular weight of 452.55 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[2-[1-[[(2S)-6-hydroxy-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]piperidin-4-yl]ethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 77107335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).