3-[(2S)-2-azido-3-(2-tert-butylphenyl)propanoyl]-4-benzyl-1,3-oxazolidin-2-one

C23H26N4O3 — CID 57103896

IUPAC3-[(2S)-2-azido-3-(2-tert-butylphenyl)propanoyl]-4-benzyl-1,3-oxazolidin-2-one
SMILESCC(C)(C)c1ccccc1C[C@H](N=[N+]=[N-])C(=O)N1C(=O)OCC1Cc1ccccc1
InChIInChI=1S/C23H26N4O3/c1-23(2,3)19-12-8-7-11-17(19)14-20(25-26-24)21(28)27-18(15-30-22(27)29)13-16-9-5-4-6-10-16/h4-12,18,20H,13-15H2,1-3H3/t18?,20-/m0/s1
InChIKeySASHMULODOLXPN-IJHRGXPZSA-N
MW406.49 g/mol
LogP4.80
Rot. Bonds6

About 3-[(2S)-2-azido-3-(2-tert-butylphenyl)propanoyl]-4-benzyl-1,3-oxazolidin-2-one

3-[(2S)-2-azido-3-(2-tert-butylphenyl)propanoyl]-4-benzyl-1,3-oxazolidin-2-one (PubChem CID 57103896) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 3-[(2S)-2-azido-3-(2-tert-butylphenyl)propanoyl]-4-benzyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[(2S)-2-azido-3-(2-tert-butylphenyl)propanoyl]-4-benzyl-1,3-oxazolidin-2-one
PubChem CID57103896
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name3-[(2S)-2-azido-3-(2-tert-butylphenyl)propanoyl]-4-benzyl-1,3-oxazolidin-2-one
SMILESCC(C)(C)c1ccccc1C[C@H](N=[N+]=[N-])C(=O)N1C(=O)OCC1Cc1ccccc1
InChIInChI=1S/C23H26N4O3/c1-23(2,3)19-12-8-7-11-17(19)14-20(25-26-24)21(28)27-18(15-30-22(27)29)13-16-9-5-4-6-10-16/h4-12,18,20H,13-15H2,1-3H3/t18?,20-/m0/s1
InChIKeySASHMULODOLXPN-IJHRGXPZSA-N
XLogP4.80
TPSA95.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.80
H-Bond Donors ≤ 50
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

(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
(4S)-3-[(2S)-2-azido-3-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]propanoyl]-4-benzyl-1,3-oxazolidin-2-one
CID 10768028
3-[(2S)-2-azido-6,6-dimethoxy-4-phenylhexanoyl]-4-benzyl-1,3-oxazolidin-2-one
CID 54221505
(4R)-4-benzyl-3-[(2S)-2,3,3-trimethylbutanoyl]-1,3-oxazolidin-2-one
CID 118941522
(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-2-(1-methylcyclopentyl)acetyl]-4-benzyl-1,3-oxazolidin-2-one
CID 58208642
(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
3-[2-azido-3,3-bis(4-chlorophenyl)propanoyl]-4-benzyl-1,3-oxazolidin-2-one
CID 90686160
(4S)-4-benzyl-3-(3,3-dimethylbutanoyl)-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(2R)-2,3,3-trimethylbutanoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(2S)-2,3,3-trimethylbutanoyl]-1,3-oxazolidin-2-one;methane
CID 157354684

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-azido-3-(2-tert-butylphenyl)propanoyl]-4-benzyl-1,3-oxazolidin-2-one?
The IUPAC name of 3-[(2S)-2-azido-3-(2-tert-butylphenyl)propanoyl]-4-benzyl-1,3-oxazolidin-2-one (CID 57103896) is 3-[(2S)-2-azido-3-(2-tert-butylphenyl)propanoyl]-4-benzyl-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[(2S)-2-azido-3-(2-tert-butylphenyl)propanoyl]-4-benzyl-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[(2S)-2-azido-3-(2-tert-butylphenyl)propanoyl]-4-benzyl-1,3-oxazolidin-2-one is CC(C)(C)c1ccccc1C[C@H](N=[N+]=[N-])C(=O)N1C(=O)OCC1Cc1ccccc1.
What is the InChIKey of 3-[(2S)-2-azido-3-(2-tert-butylphenyl)propanoyl]-4-benzyl-1,3-oxazolidin-2-one?
The InChIKey is SASHMULODOLXPN-IJHRGXPZSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-23(2,3)19-12-8-7-11-17(19)14-20(25-26-24)21(28)27-18(15-30-22(27)29)13-16-9-5-4-6-10-16/h4-12,18,20H,13-15H2,1-3H3/t18?,20-/m0/s1.
What are the key properties of 3-[(2S)-2-azido-3-(2-tert-butylphenyl)propanoyl]-4-benzyl-1,3-oxazolidin-2-one?
3-[(2S)-2-azido-3-(2-tert-butylphenyl)propanoyl]-4-benzyl-1,3-oxazolidin-2-one has a molecular weight of 406.49 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-azido-3-(2-tert-butylphenyl)propanoyl]-4-benzyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 57103896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).