5-[(2R)-2-[(5S)-2-oxo-5-(phenoxymethyl)-1,3-oxazolidin-3-yl]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid

C22H21NO9 — CID 67744404

IUPAC5-[(2R)-2-[(5S)-2-oxo-5-(phenoxymethyl)-1,3-oxazolidin-3-yl]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid
SMILESC[C@H](Cc1ccc2c(c1)OC(C(=O)O)(C(=O)O)O2)N1C[C@@H](COc2ccccc2)OC1=O
InChIInChI=1S/C22H21NO9/c1-13(23-11-16(30-21(23)28)12-29-15-5-3-2-4-6-15)9-14-7-8-17-18(10-14)32-22(31-17,19(24)25)20(26)27/h2-8,10,13,16H,9,11-12H2,1H3,(H,24,25)(H,26,27)/t13-,16+/m1/s1
InChIKeyGFXBVBBBUHRPMJ-CJNGLKHVSA-N
MW443.41 g/mol
LogP2.15
Rot. Bonds8

About 5-[(2R)-2-[(5S)-2-oxo-5-(phenoxymethyl)-1,3-oxazolidin-3-yl]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid

5-[(2R)-2-[(5S)-2-oxo-5-(phenoxymethyl)-1,3-oxazolidin-3-yl]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid (PubChem CID 67744404) has the molecular formula C22H21NO9 and a molecular weight of 443.41 g/mol. Its IUPAC name is 5-[(2R)-2-[(5S)-2-oxo-5-(phenoxymethyl)-1,3-oxazolidin-3-yl]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid.

Molecular Properties

Compound Name5-[(2R)-2-[(5S)-2-oxo-5-(phenoxymethyl)-1,3-oxazolidin-3-yl]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid
PubChem CID67744404
Molecular FormulaC22H21NO9
Molecular Weight443.41 g/mol
Exact Mass443.12
IUPAC Name5-[(2R)-2-[(5S)-2-oxo-5-(phenoxymethyl)-1,3-oxazolidin-3-yl]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid
SMILESC[C@H](Cc1ccc2c(c1)OC(C(=O)O)(C(=O)O)O2)N1C[C@@H](COc2ccccc2)OC1=O
InChIInChI=1S/C22H21NO9/c1-13(23-11-16(30-21(23)28)12-29-15-5-3-2-4-6-15)9-14-7-8-17-18(10-14)32-22(31-17,19(24)25)20(26)27/h2-8,10,13,16H,9,11-12H2,1H3,(H,24,25)(H,26,27)/t13-,16+/m1/s1
InChIKeyGFXBVBBBUHRPMJ-CJNGLKHVSA-N
XLogP2.15
TPSA131.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.41
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-[(5S)-2-oxo-5-(phenoxymethyl)-1,3-oxazolidin-3-yl]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid?
The IUPAC name of 5-[(2R)-2-[(5S)-2-oxo-5-(phenoxymethyl)-1,3-oxazolidin-3-yl]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid (CID 67744404) is 5-[(2R)-2-[(5S)-2-oxo-5-(phenoxymethyl)-1,3-oxazolidin-3-yl]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid.
What is the SMILES notation for 5-[(2R)-2-[(5S)-2-oxo-5-(phenoxymethyl)-1,3-oxazolidin-3-yl]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid?
The canonical SMILES for 5-[(2R)-2-[(5S)-2-oxo-5-(phenoxymethyl)-1,3-oxazolidin-3-yl]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid is C[C@H](Cc1ccc2c(c1)OC(C(=O)O)(C(=O)O)O2)N1C[C@@H](COc2ccccc2)OC1=O.
What is the InChIKey of 5-[(2R)-2-[(5S)-2-oxo-5-(phenoxymethyl)-1,3-oxazolidin-3-yl]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid?
The InChIKey is GFXBVBBBUHRPMJ-CJNGLKHVSA-N. The full InChI is InChI=1S/C22H21NO9/c1-13(23-11-16(30-21(23)28)12-29-15-5-3-2-4-6-15)9-14-7-8-17-18(10-14)32-22(31-17,19(24)25)20(26)27/h2-8,10,13,16H,9,11-12H2,1H3,(H,24,25)(H,26,27)/t13-,16+/m1/s1.
What are the key properties of 5-[(2R)-2-[(5S)-2-oxo-5-(phenoxymethyl)-1,3-oxazolidin-3-yl]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid?
5-[(2R)-2-[(5S)-2-oxo-5-(phenoxymethyl)-1,3-oxazolidin-3-yl]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid has a molecular weight of 443.41 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-2-[(5S)-2-oxo-5-(phenoxymethyl)-1,3-oxazolidin-3-yl]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid is sourced from PubChem (CID 67744404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).