(5S)-3-[4-(2-azidoethyl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one

C12H14N4O3 — CID 59667582

IUPAC(5S)-3-[4-(2-azidoethyl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
SMILES[N-]=[N+]=NCCc1ccc(N2C[C@@H](CO)OC2=O)cc1
InChIInChI=1S/C12H14N4O3/c13-15-14-6-5-9-1-3-10(4-2-9)16-7-11(8-17)19-12(16)18/h1-4,11,17H,5-8H2/t11-/m0/s1
InChIKeyDCCJQAHIBLWULK-NSHDSACASA-N
MW262.27 g/mol
LogP1.86
Rot. Bonds5

About (5S)-3-[4-(2-azidoethyl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one

(5S)-3-[4-(2-azidoethyl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one (PubChem CID 59667582) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is (5S)-3-[4-(2-azidoethyl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5S)-3-[4-(2-azidoethyl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
PubChem CID59667582
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name(5S)-3-[4-(2-azidoethyl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
SMILES[N-]=[N+]=NCCc1ccc(N2C[C@@H](CO)OC2=O)cc1
InChIInChI=1S/C12H14N4O3/c13-15-14-6-5-9-1-3-10(4-2-9)16-7-11(8-17)19-12(16)18/h1-4,11,17H,5-8H2/t11-/m0/s1
InChIKeyDCCJQAHIBLWULK-NSHDSACASA-N
XLogP1.86
TPSA98.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

5-(azidomethyl)-3-(4-methylphenyl)-1,3-oxazolidin-2-one
CID 58239154
5-(azidomethyl)-3-(4-propan-2-ylphenyl)-1,3-oxazolidin-2-one
CID 14011248
(5R)-5-(azidomethyl)-3-phenyl-1,3-oxazolidin-2-one
CID 11458625
5-(azidomethyl)-3-phenyl-1,3-oxazolidin-2-one
CID 14011262
5-(hydroxymethyl)-3-(4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one
CID 22014481
4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]benzoic acid
CID 117063705
(5R)-3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 58756483
(5R)-5-(hydroxymethyl)-3-pyridin-4-yl-1,3-oxazolidin-2-one
CID 115056906
(5R)-3-(4-acetylphenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 15591327
(5R)-5-(hydroxymethyl)-3-(4-nitrophenyl)-1,3-oxazolidin-2-one
CID 58777713
5-(hydroxymethyl)-3-(4-methylsulfinylphenyl)-1,3-oxazolidin-2-one
CID 13038088
5-(hydroxymethyl)-3-[4-(methoxyamino)phenyl]-1,3-oxazolidin-2-one
CID 143663891

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[4-(2-azidoethyl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
The IUPAC name of (5S)-3-[4-(2-azidoethyl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one (CID 59667582) is (5S)-3-[4-(2-azidoethyl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (5S)-3-[4-(2-azidoethyl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (5S)-3-[4-(2-azidoethyl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one is [N-]=[N+]=NCCc1ccc(N2C[C@@H](CO)OC2=O)cc1.
What is the InChIKey of (5S)-3-[4-(2-azidoethyl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
The InChIKey is DCCJQAHIBLWULK-NSHDSACASA-N. The full InChI is InChI=1S/C12H14N4O3/c13-15-14-6-5-9-1-3-10(4-2-9)16-7-11(8-17)19-12(16)18/h1-4,11,17H,5-8H2/t11-/m0/s1.
What are the key properties of (5S)-3-[4-(2-azidoethyl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
(5S)-3-[4-(2-azidoethyl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one has a molecular weight of 262.27 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[4-(2-azidoethyl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 59667582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).