1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-(2-methylpropyl)butane-1,3-dione

C18H23NO4 — CID 22894172

IUPAC1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-(2-methylpropyl)butane-1,3-dione
SMILESCC(=O)C(CC(C)C)C(=O)N1C(=O)OCC1Cc1ccccc1
InChIInChI=1S/C18H23NO4/c1-12(2)9-16(13(3)20)17(21)19-15(11-23-18(19)22)10-14-7-5-4-6-8-14/h4-8,12,15-16H,9-11H2,1-3H3
InChIKeyDYLRAJNZBOYHOU-UHFFFAOYSA-N
MW317.38 g/mol
LogP2.83
Rot. Bonds6

About 1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-(2-methylpropyl)butane-1,3-dione

1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-(2-methylpropyl)butane-1,3-dione (PubChem CID 22894172) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is 1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-(2-methylpropyl)butane-1,3-dione.

Molecular Properties

Compound Name1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-(2-methylpropyl)butane-1,3-dione
PubChem CID22894172
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-(2-methylpropyl)butane-1,3-dione
SMILESCC(=O)C(CC(C)C)C(=O)N1C(=O)OCC1Cc1ccccc1
InChIInChI=1S/C18H23NO4/c1-12(2)9-16(13(3)20)17(21)19-15(11-23-18(19)22)10-14-7-5-4-6-8-14/h4-8,12,15-16H,9-11H2,1-3H3
InChIKeyDYLRAJNZBOYHOU-UHFFFAOYSA-N
XLogP2.83
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methylbutane-1,3-dione
CID 102120797
(4R)-4-benzyl-3-[(2S)-3-fluoro-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 129274259
(4S)-3-acetyl-4-benzyl-1,3-oxazolidin-2-one
CID 735929
(4S)-4-benzyl-3-[(2S)-2-bromo-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 14604024
4-benzyl-3-(3-bromo-2-methylpropanoyl)-1,3-oxazolidin-2-one
CID 76787138
(4R)-4-benzyl-3-[(2S)-2,3,3-trimethylbutanoyl]-1,3-oxazolidin-2-one
CID 118941522
(4S)-4-benzyl-3-[(2R,4R)-5-hydroxy-2,4-dimethylpentanoyl]-1,3-oxazolidin-2-one
CID 101262619
(4R)-4-benzyl-3-[(2S)-2-benzyl-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 10545886
(4S)-4-benzyl-3-(2-ethyl-3-methylbutanoyl)-1,3-oxazolidin-2-one
CID 155316900
4-benzyl-3-[(2S)-2-ethyl-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 175760920
(4S)-4-benzyl-3-[(E)-2-methylpent-3-enoyl]-1,3-oxazolidin-2-one
CID 126628879
(4S)-4-benzyl-3-[(E,4R,5R)-5-hydroxy-2,4,7-trimethyloct-2-enoyl]-1,3-oxazolidin-2-one
CID 57341167

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-(2-methylpropyl)butane-1,3-dione?
The IUPAC name of 1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-(2-methylpropyl)butane-1,3-dione (CID 22894172) is 1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-(2-methylpropyl)butane-1,3-dione.
What is the SMILES notation for 1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-(2-methylpropyl)butane-1,3-dione?
The canonical SMILES for 1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-(2-methylpropyl)butane-1,3-dione is CC(=O)C(CC(C)C)C(=O)N1C(=O)OCC1Cc1ccccc1.
What is the InChIKey of 1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-(2-methylpropyl)butane-1,3-dione?
The InChIKey is DYLRAJNZBOYHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-12(2)9-16(13(3)20)17(21)19-15(11-23-18(19)22)10-14-7-5-4-6-8-14/h4-8,12,15-16H,9-11H2,1-3H3.
What are the key properties of 1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-(2-methylpropyl)butane-1,3-dione?
1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-(2-methylpropyl)butane-1,3-dione has a molecular weight of 317.38 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-(2-methylpropyl)butane-1,3-dione is sourced from PubChem (CID 22894172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).