3-[(2S)-2-azido-6,6-dimethoxy-4-phenylhexanoyl]-4-benzyl-1,3-oxazolidin-2-one

C24H28N4O5 — CID 54221505

IUPAC3-[(2S)-2-azido-6,6-dimethoxy-4-phenylhexanoyl]-4-benzyl-1,3-oxazolidin-2-one
SMILESCOC(CC(C[C@H](N=[N+]=[N-])C(=O)N1C(=O)OCC1Cc1ccccc1)c1ccccc1)OC
InChIInChI=1S/C24H28N4O5/c1-31-22(32-2)15-19(18-11-7-4-8-12-18)14-21(26-27-25)23(29)28-20(16-33-24(28)30)13-17-9-5-3-6-10-17/h3-12,19-22H,13-16H2,1-2H3/t19?,20?,21-/m0/s1
InChIKeyQCXDJSOIHMIIFF-CBNMVNINSA-N
MW452.51 g/mol
LogP4.44
Rot. Bonds11

About 3-[(2S)-2-azido-6,6-dimethoxy-4-phenylhexanoyl]-4-benzyl-1,3-oxazolidin-2-one

3-[(2S)-2-azido-6,6-dimethoxy-4-phenylhexanoyl]-4-benzyl-1,3-oxazolidin-2-one (PubChem CID 54221505) has the molecular formula C24H28N4O5 and a molecular weight of 452.51 g/mol. Its IUPAC name is 3-[(2S)-2-azido-6,6-dimethoxy-4-phenylhexanoyl]-4-benzyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[(2S)-2-azido-6,6-dimethoxy-4-phenylhexanoyl]-4-benzyl-1,3-oxazolidin-2-one
PubChem CID54221505
Molecular FormulaC24H28N4O5
Molecular Weight452.51 g/mol
Exact Mass452.21
IUPAC Name3-[(2S)-2-azido-6,6-dimethoxy-4-phenylhexanoyl]-4-benzyl-1,3-oxazolidin-2-one
SMILESCOC(CC(C[C@H](N=[N+]=[N-])C(=O)N1C(=O)OCC1Cc1ccccc1)c1ccccc1)OC
InChIInChI=1S/C24H28N4O5/c1-31-22(32-2)15-19(18-11-7-4-8-12-18)14-21(26-27-25)23(29)28-20(16-33-24(28)30)13-17-9-5-3-6-10-17/h3-12,19-22H,13-16H2,1-2H3/t19?,20?,21-/m0/s1
InChIKeyQCXDJSOIHMIIFF-CBNMVNINSA-N
XLogP4.44
TPSA113.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(4S)-3-[(2S)-2-azido-4-ethylhexanoyl]-4-benzyl-1,3-oxazolidin-2-one
CID 90856066
(4S)-3-[(2R)-2-azidopropanoyl]-4-benzyl-1,3-oxazolidin-2-one
CID 15597778
3-[(2S)-2-azido-3-(2-tert-butylphenyl)propanoyl]-4-benzyl-1,3-oxazolidin-2-one
CID 57103896
(4S)-3-[(2S)-2-azido-2-(4-methoxyphenyl)acetyl]-4-benzyl-1,3-oxazolidin-2-one
CID 10546847
(4S)-3-[(2S)-2-azido-4-(4-methoxynaphthalen-1-yl)butanoyl]-4-benzyl-1,3-oxazolidin-2-one
CID 90223760
(4S)-3-[(2S)-2-azido-3-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]propanoyl]-4-benzyl-1,3-oxazolidin-2-one
CID 10768028
(4R)-3-[(2S)-2-azido-3-butylheptanoyl]-4-benzyl-1,3-oxazolidin-2-one
CID 86586539
(4S)-3-[(2S)-2-azido-2-(1-methylcyclopentyl)acetyl]-4-benzyl-1,3-oxazolidin-2-one
CID 58208642
3-[2-azido-3,3-bis(4-chlorophenyl)propanoyl]-4-benzyl-1,3-oxazolidin-2-one
CID 90686160
(4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-1,3-oxazolidin-2-one
CID 10497286
(4S)-3-[(2S)-2-azido-2-(4-methyloxan-4-yl)acetyl]-4-benzyl-1,3-oxazolidin-2-one
CID 58678655
(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

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-azido-6,6-dimethoxy-4-phenylhexanoyl]-4-benzyl-1,3-oxazolidin-2-one?
The IUPAC name of 3-[(2S)-2-azido-6,6-dimethoxy-4-phenylhexanoyl]-4-benzyl-1,3-oxazolidin-2-one (CID 54221505) is 3-[(2S)-2-azido-6,6-dimethoxy-4-phenylhexanoyl]-4-benzyl-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[(2S)-2-azido-6,6-dimethoxy-4-phenylhexanoyl]-4-benzyl-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[(2S)-2-azido-6,6-dimethoxy-4-phenylhexanoyl]-4-benzyl-1,3-oxazolidin-2-one is COC(CC(C[C@H](N=[N+]=[N-])C(=O)N1C(=O)OCC1Cc1ccccc1)c1ccccc1)OC.
What is the InChIKey of 3-[(2S)-2-azido-6,6-dimethoxy-4-phenylhexanoyl]-4-benzyl-1,3-oxazolidin-2-one?
The InChIKey is QCXDJSOIHMIIFF-CBNMVNINSA-N. The full InChI is InChI=1S/C24H28N4O5/c1-31-22(32-2)15-19(18-11-7-4-8-12-18)14-21(26-27-25)23(29)28-20(16-33-24(28)30)13-17-9-5-3-6-10-17/h3-12,19-22H,13-16H2,1-2H3/t19?,20?,21-/m0/s1.
What are the key properties of 3-[(2S)-2-azido-6,6-dimethoxy-4-phenylhexanoyl]-4-benzyl-1,3-oxazolidin-2-one?
3-[(2S)-2-azido-6,6-dimethoxy-4-phenylhexanoyl]-4-benzyl-1,3-oxazolidin-2-one has a molecular weight of 452.51 g/mol, XLogP of 4.44, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-azido-6,6-dimethoxy-4-phenylhexanoyl]-4-benzyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 54221505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).