(4S)-3-[(2S,3R)-2-azido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxypropanoyl]-4-benzyl-1,3-oxazolidin-2-one

C21H20N4O6 — CID 134564948

IUPAC(4S)-3-[(2S,3R)-2-azido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxypropanoyl]-4-benzyl-1,3-oxazolidin-2-one
SMILES[N-]=[N+]=N[C@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@H](O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H20N4O6/c22-24-23-18(19(26)14-6-7-16-17(11-14)30-9-8-29-16)20(27)25-15(12-31-21(25)28)10-13-4-2-1-3-5-13/h1-7,11,15,18-19,26H,8-10,12H2/t15-,18-,19+/m0/s1
InChIKeyJVDAZLDRVQMHOL-ZYSHUDEJSA-N
MW424.41 g/mol
LogP2.76
Rot. Bonds6

About (4S)-3-[(2S,3R)-2-azido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxypropanoyl]-4-benzyl-1,3-oxazolidin-2-one

(4S)-3-[(2S,3R)-2-azido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxypropanoyl]-4-benzyl-1,3-oxazolidin-2-one (PubChem CID 134564948) has the molecular formula C21H20N4O6 and a molecular weight of 424.41 g/mol. Its IUPAC name is (4S)-3-[(2S,3R)-2-azido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxypropanoyl]-4-benzyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(2S,3R)-2-azido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxypropanoyl]-4-benzyl-1,3-oxazolidin-2-one
PubChem CID134564948
Molecular FormulaC21H20N4O6
Molecular Weight424.41 g/mol
Exact Mass424.14
IUPAC Name(4S)-3-[(2S,3R)-2-azido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxypropanoyl]-4-benzyl-1,3-oxazolidin-2-one
SMILES[N-]=[N+]=N[C@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@H](O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H20N4O6/c22-24-23-18(19(26)14-6-7-16-17(11-14)30-9-8-29-16)20(27)25-15(12-31-21(25)28)10-13-4-2-1-3-5-13/h1-7,11,15,18-19,26H,8-10,12H2/t15-,18-,19+/m0/s1
InChIKeyJVDAZLDRVQMHOL-ZYSHUDEJSA-N
XLogP2.76
TPSA134.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(4S)-3-[(2R)-2-azidopropanoyl]-4-benzyl-1,3-oxazolidin-2-one
CID 15597778
(4R)-3-[(2S)-2-azido-3-butylheptanoyl]-4-benzyl-1,3-oxazolidin-2-one
CID 86586539
(4S)-3-[(2S)-2-azido-2-(4-methoxyphenyl)acetyl]-4-benzyl-1,3-oxazolidin-2-one
CID 10546847
(4S)-3-[(2S)-2-azido-2-(4-methyloxan-4-yl)acetyl]-4-benzyl-1,3-oxazolidin-2-one
CID 58678655
(4S)-3-[(2S)-2-azido-2-(1-methylcyclopentyl)acetyl]-4-benzyl-1,3-oxazolidin-2-one
CID 58208642
3-[(2S)-2-azido-6,6-dimethoxy-4-phenylhexanoyl]-4-benzyl-1,3-oxazolidin-2-one
CID 54221505
(4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-1,3-oxazolidin-2-one
CID 10497286
[amino(dimethylamino)methylidene]-dimethylazanium;(4R)-3-[(2S)-2-azido-3-butylheptanoyl]-4-benzyl-1,3-oxazolidin-2-one;azide
CID 172823304
4-benzyl-3-[(2S)-2-ethyl-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 175760920
(4S)-4-benzyl-3-(2-ethyl-3-methylbutanoyl)-1,3-oxazolidin-2-one
CID 155316900
3-[(2S)-2-azido-3-(2-tert-butylphenyl)propanoyl]-4-benzyl-1,3-oxazolidin-2-one
CID 57103896
(4S)-3-[(2S,4S)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoyl]-4-benzyl-1,3-oxazolidin-2-one
CID 53385507

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2S,3R)-2-azido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxypropanoyl]-4-benzyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(2S,3R)-2-azido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxypropanoyl]-4-benzyl-1,3-oxazolidin-2-one (CID 134564948) is (4S)-3-[(2S,3R)-2-azido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxypropanoyl]-4-benzyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(2S,3R)-2-azido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxypropanoyl]-4-benzyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(2S,3R)-2-azido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxypropanoyl]-4-benzyl-1,3-oxazolidin-2-one is [N-]=[N+]=N[C@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@H](O)c1ccc2c(c1)OCCO2.
What is the InChIKey of (4S)-3-[(2S,3R)-2-azido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxypropanoyl]-4-benzyl-1,3-oxazolidin-2-one?
The InChIKey is JVDAZLDRVQMHOL-ZYSHUDEJSA-N. The full InChI is InChI=1S/C21H20N4O6/c22-24-23-18(19(26)14-6-7-16-17(11-14)30-9-8-29-16)20(27)25-15(12-31-21(25)28)10-13-4-2-1-3-5-13/h1-7,11,15,18-19,26H,8-10,12H2/t15-,18-,19+/m0/s1.
What are the key properties of (4S)-3-[(2S,3R)-2-azido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxypropanoyl]-4-benzyl-1,3-oxazolidin-2-one?
(4S)-3-[(2S,3R)-2-azido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxypropanoyl]-4-benzyl-1,3-oxazolidin-2-one has a molecular weight of 424.41 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2S,3R)-2-azido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxypropanoyl]-4-benzyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 134564948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).