[4-[(5S)-5-[[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl] acetate

C24H26N2O7 — CID 15034740

IUPAC[4-[(5S)-5-[[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(N2C[C@H](CN3CCC(O)(c4ccc5c(c4)OCO5)CC3)OC2=O)cc1
InChIInChI=1S/C24H26N2O7/c1-16(27)32-19-5-3-18(4-6-19)26-14-20(33-23(26)28)13-25-10-8-24(29,9-11-25)17-2-7-21-22(12-17)31-15-30-21/h2-7,12,20,29H,8-11,13-15H2,1H3/t20-/m0/s1
InChIKeyAQLZYLWCOZOOQJ-FQEVSTJZSA-N
MW454.48 g/mol
LogP2.65
Rot. Bonds5

About [4-[(5S)-5-[[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl] acetate

[4-[(5S)-5-[[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl] acetate (PubChem CID 15034740) has the molecular formula C24H26N2O7 and a molecular weight of 454.48 g/mol. Its IUPAC name is [4-[(5S)-5-[[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(5S)-5-[[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl] acetate
PubChem CID15034740
Molecular FormulaC24H26N2O7
Molecular Weight454.48 g/mol
Exact Mass454.17
IUPAC Name[4-[(5S)-5-[[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(N2C[C@H](CN3CCC(O)(c4ccc5c(c4)OCO5)CC3)OC2=O)cc1
InChIInChI=1S/C24H26N2O7/c1-16(27)32-19-5-3-18(4-6-19)26-14-20(33-23(26)28)13-25-10-8-24(29,9-11-25)17-2-7-21-22(12-17)31-15-30-21/h2-7,12,20,29H,8-11,13-15H2,1H3/t20-/m0/s1
InChIKeyAQLZYLWCOZOOQJ-FQEVSTJZSA-N
XLogP2.65
TPSA97.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-[[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]methyl]-3-(4-methoxyphenyl)-1,3-oxazolidin-2-one;hydrochloride
CID 66694734
5-[[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]methyl]-3-(4-ethoxyphenyl)-1,3-oxazolidin-2-one
CID 19746121
[4-(1,3-benzodioxol-5-yl)-1-[[3-(4-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-4-yl] acetate
CID 19746138
3-(4-chlorophenyl)-5-[[4-hydroxy-4-(4-methoxyphenyl)piperidin-1-yl]methyl]-1,3-oxazolidin-2-one
CID 14368962
3-(3,4-dimethoxyphenyl)-5-[[4-hydroxy-4-(4-methoxyphenyl)piperidin-1-yl]methyl]-1,3-oxazolidin-2-one
CID 67904464
5-[[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]methyl]-3-(4-fluorophenyl)-1,3-oxazolidin-2-one
CID 15158332
5-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-3-(2-methoxyphenyl)-1,3-oxazolidin-2-one
CID 22157473
5-[[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]methyl]-3-(dimethylamino)-4-phenyl-1,3-oxazolidin-2-one
CID 152712630
[4-[4-[(2-amino-4,5-dihydro-1,3-oxazol-5-yl)methyl]piperazin-1-yl]phenyl] acetate
CID 3072943
3-(4-chlorophenyl)-5-[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]ethyl]-1,3-oxazolidin-2-one
CID 67940330
5-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]-3-(4-methoxyphenyl)-1,3-oxazolidin-2-one
CID 67940442
(5R)-3-(4H-1,4-benzoxazin-6-yl)-5-[[4-hydroxy-4-(6-methoxyquinolin-4-yl)piperidin-1-yl]methyl]-1,3-oxazolidin-2-one
CID 150982931

Frequently Asked Questions

What is the IUPAC name of [4-[(5S)-5-[[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl] acetate?
The IUPAC name of [4-[(5S)-5-[[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl] acetate (CID 15034740) is [4-[(5S)-5-[[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl] acetate.
What is the SMILES notation for [4-[(5S)-5-[[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl] acetate?
The canonical SMILES for [4-[(5S)-5-[[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl] acetate is CC(=O)Oc1ccc(N2C[C@H](CN3CCC(O)(c4ccc5c(c4)OCO5)CC3)OC2=O)cc1.
What is the InChIKey of [4-[(5S)-5-[[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl] acetate?
The InChIKey is AQLZYLWCOZOOQJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H26N2O7/c1-16(27)32-19-5-3-18(4-6-19)26-14-20(33-23(26)28)13-25-10-8-24(29,9-11-25)17-2-7-21-22(12-17)31-15-30-21/h2-7,12,20,29H,8-11,13-15H2,1H3/t20-/m0/s1.
What are the key properties of [4-[(5S)-5-[[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl] acetate?
[4-[(5S)-5-[[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl] acetate has a molecular weight of 454.48 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5S)-5-[[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl] acetate is sourced from PubChem (CID 15034740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).