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

C13H13NO6 — CID 101338854

IUPAC[(S)-1,3-benzodioxol-5-yl-[(4R)-2-oxo-1,3-oxazolidin-4-yl]methyl] acetate
SMILESCC(=O)O[C@@H](c1ccc2c(c1)OCO2)[C@H]1COC(=O)N1
InChIInChI=1S/C13H13NO6/c1-7(15)20-12(9-5-17-13(16)14-9)8-2-3-10-11(4-8)19-6-18-10/h2-4,9,12H,5-6H2,1H3,(H,14,16)/t9-,12+/m1/s1
InChIKeyTTXOLDZISNLMRW-SKDRFNHKSA-N
MW279.25 g/mol
LogP1.13
Rot. Bonds3

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

[(S)-1,3-benzodioxol-5-yl-[(4R)-2-oxo-1,3-oxazolidin-4-yl]methyl] acetate (PubChem CID 101338854) has the molecular formula C13H13NO6 and a molecular weight of 279.25 g/mol. Its IUPAC name is [(S)-1,3-benzodioxol-5-yl-[(4R)-2-oxo-1,3-oxazolidin-4-yl]methyl] acetate.

Molecular Properties

Compound Name[(S)-1,3-benzodioxol-5-yl-[(4R)-2-oxo-1,3-oxazolidin-4-yl]methyl] acetate
PubChem CID101338854
Molecular FormulaC13H13NO6
Molecular Weight279.25 g/mol
Exact Mass279.07
IUPAC Name[(S)-1,3-benzodioxol-5-yl-[(4R)-2-oxo-1,3-oxazolidin-4-yl]methyl] acetate
SMILESCC(=O)O[C@@H](c1ccc2c(c1)OCO2)[C@H]1COC(=O)N1
InChIInChI=1S/C13H13NO6/c1-7(15)20-12(9-5-17-13(16)14-9)8-2-3-10-11(4-8)19-6-18-10/h2-4,9,12H,5-6H2,1H3,(H,14,16)/t9-,12+/m1/s1
InChIKeyTTXOLDZISNLMRW-SKDRFNHKSA-N
XLogP1.13
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1,3-benzodioxol-5-yl-[4-[1,3-benzodioxol-5-yl(hydroxy)methyl]-5-oxooxolan-3-yl]methyl] acetate
CID 101272124
2-acetyloxy-2-(1,3-benzodioxol-5-yl)acetic acid
CID 83647814
[(1S)-1-(1,3-benzodioxol-5-yl)prop-2-enyl] acetate
CID 121493501
1-(1,3-benzodioxol-5-yl)-1-methoxypropan-2-one
CID 14794258
1,3-benzodioxol-5-yl(trimethylsilyl)methanol
CID 12705761
(2S)-2-azaniumyl-2-(1,3-benzodioxol-5-yl)acetate
CID 7021269
1-(1,3-benzodioxol-5-yl)-2-[cyclopropyl(methyl)amino]ethanol
CID 54948756
[(S)-[(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-oxooxolan-3-yl]-(3,4,5-trimethoxyphenyl)methyl] acetate
CID 14409642
(1R,2R)-1,2-bis(1,3-benzodioxol-5-yl)ethane-1,2-diol
CID 11185720
1-[4-[1-(1,3-benzodioxol-5-yl)ethylamino]piperidin-1-yl]ethanone
CID 43434024
[1,3-benzodioxol-5-yl(nitro)methyl] methyl carbonate
CID 162639433
5-(1,3-benzodioxol-5-yl)-5-(methylamino)pentan-2-one
CID 116956150

Frequently Asked Questions

What is the IUPAC name of [(S)-1,3-benzodioxol-5-yl-[(4R)-2-oxo-1,3-oxazolidin-4-yl]methyl] acetate?
The IUPAC name of [(S)-1,3-benzodioxol-5-yl-[(4R)-2-oxo-1,3-oxazolidin-4-yl]methyl] acetate (CID 101338854) is [(S)-1,3-benzodioxol-5-yl-[(4R)-2-oxo-1,3-oxazolidin-4-yl]methyl] acetate.
What is the SMILES notation for [(S)-1,3-benzodioxol-5-yl-[(4R)-2-oxo-1,3-oxazolidin-4-yl]methyl] acetate?
The canonical SMILES for [(S)-1,3-benzodioxol-5-yl-[(4R)-2-oxo-1,3-oxazolidin-4-yl]methyl] acetate is CC(=O)O[C@@H](c1ccc2c(c1)OCO2)[C@H]1COC(=O)N1.
What is the InChIKey of [(S)-1,3-benzodioxol-5-yl-[(4R)-2-oxo-1,3-oxazolidin-4-yl]methyl] acetate?
The InChIKey is TTXOLDZISNLMRW-SKDRFNHKSA-N. The full InChI is InChI=1S/C13H13NO6/c1-7(15)20-12(9-5-17-13(16)14-9)8-2-3-10-11(4-8)19-6-18-10/h2-4,9,12H,5-6H2,1H3,(H,14,16)/t9-,12+/m1/s1.
What are the key properties of [(S)-1,3-benzodioxol-5-yl-[(4R)-2-oxo-1,3-oxazolidin-4-yl]methyl] acetate?
[(S)-1,3-benzodioxol-5-yl-[(4R)-2-oxo-1,3-oxazolidin-4-yl]methyl] acetate has a molecular weight of 279.25 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-1,3-benzodioxol-5-yl-[(4R)-2-oxo-1,3-oxazolidin-4-yl]methyl] acetate is sourced from PubChem (CID 101338854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).