(4S)-4-benzyl-2-[4-(2,2-dimethylpropanoyl)phenyl]-4H-1,3-oxazol-5-one

C21H21NO3 — CID 10688212

IUPAC(4S)-4-benzyl-2-[4-(2,2-dimethylpropanoyl)phenyl]-4H-1,3-oxazol-5-one
SMILESCC(C)(C)C(=O)c1ccc(C2=N[C@@H](Cc3ccccc3)C(=O)O2)cc1
InChIInChI=1S/C21H21NO3/c1-21(2,3)18(23)15-9-11-16(12-10-15)19-22-17(20(24)25-19)13-14-7-5-4-6-8-14/h4-12,17H,13H2,1-3H3/t17-/m0/s1
InChIKeyHPVDJKUUVCZIAX-KRWDZBQOSA-N
MW335.40 g/mol
LogP3.83
Rot. Bonds4

About (4S)-4-benzyl-2-[4-(2,2-dimethylpropanoyl)phenyl]-4H-1,3-oxazol-5-one

(4S)-4-benzyl-2-[4-(2,2-dimethylpropanoyl)phenyl]-4H-1,3-oxazol-5-one (PubChem CID 10688212) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is (4S)-4-benzyl-2-[4-(2,2-dimethylpropanoyl)phenyl]-4H-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4S)-4-benzyl-2-[4-(2,2-dimethylpropanoyl)phenyl]-4H-1,3-oxazol-5-one
PubChem CID10688212
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name(4S)-4-benzyl-2-[4-(2,2-dimethylpropanoyl)phenyl]-4H-1,3-oxazol-5-one
SMILESCC(C)(C)C(=O)c1ccc(C2=N[C@@H](Cc3ccccc3)C(=O)O2)cc1
InChIInChI=1S/C21H21NO3/c1-21(2,3)18(23)15-9-11-16(12-10-15)19-22-17(20(24)25-19)13-14-7-5-4-6-8-14/h4-12,17H,13H2,1-3H3/t17-/m0/s1
InChIKeyHPVDJKUUVCZIAX-KRWDZBQOSA-N
XLogP3.83
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-2-[4-(2,2-dimethylpropanoyl)phenyl]-4H-1,3-oxazol-5-one?
The IUPAC name of (4S)-4-benzyl-2-[4-(2,2-dimethylpropanoyl)phenyl]-4H-1,3-oxazol-5-one (CID 10688212) is (4S)-4-benzyl-2-[4-(2,2-dimethylpropanoyl)phenyl]-4H-1,3-oxazol-5-one.
What is the SMILES notation for (4S)-4-benzyl-2-[4-(2,2-dimethylpropanoyl)phenyl]-4H-1,3-oxazol-5-one?
The canonical SMILES for (4S)-4-benzyl-2-[4-(2,2-dimethylpropanoyl)phenyl]-4H-1,3-oxazol-5-one is CC(C)(C)C(=O)c1ccc(C2=N[C@@H](Cc3ccccc3)C(=O)O2)cc1.
What is the InChIKey of (4S)-4-benzyl-2-[4-(2,2-dimethylpropanoyl)phenyl]-4H-1,3-oxazol-5-one?
The InChIKey is HPVDJKUUVCZIAX-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21NO3/c1-21(2,3)18(23)15-9-11-16(12-10-15)19-22-17(20(24)25-19)13-14-7-5-4-6-8-14/h4-12,17H,13H2,1-3H3/t17-/m0/s1.
What are the key properties of (4S)-4-benzyl-2-[4-(2,2-dimethylpropanoyl)phenyl]-4H-1,3-oxazol-5-one?
(4S)-4-benzyl-2-[4-(2,2-dimethylpropanoyl)phenyl]-4H-1,3-oxazol-5-one has a molecular weight of 335.40 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-2-[4-(2,2-dimethylpropanoyl)phenyl]-4H-1,3-oxazol-5-one is sourced from PubChem (CID 10688212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).