(4S)-4-methyl-3-(3-phenylpropanoyl)-1,3-oxazolidine-2,5-dione

C13H13NO4 — CID 59119731

IUPAC(4S)-4-methyl-3-(3-phenylpropanoyl)-1,3-oxazolidine-2,5-dione
SMILESC[C@H]1C(=O)OC(=O)N1C(=O)CCc1ccccc1
InChIInChI=1S/C13H13NO4/c1-9-12(16)18-13(17)14(9)11(15)8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3/t9-/m0/s1
InChIKeyFEHCOTSYNILORJ-VIFPVBQESA-N
MW247.25 g/mol
LogP1.51
Rot. Bonds3

About (4S)-4-methyl-3-(3-phenylpropanoyl)-1,3-oxazolidine-2,5-dione

(4S)-4-methyl-3-(3-phenylpropanoyl)-1,3-oxazolidine-2,5-dione (PubChem CID 59119731) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is (4S)-4-methyl-3-(3-phenylpropanoyl)-1,3-oxazolidine-2,5-dione.

Molecular Properties

Compound Name(4S)-4-methyl-3-(3-phenylpropanoyl)-1,3-oxazolidine-2,5-dione
PubChem CID59119731
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name(4S)-4-methyl-3-(3-phenylpropanoyl)-1,3-oxazolidine-2,5-dione
SMILESC[C@H]1C(=O)OC(=O)N1C(=O)CCc1ccccc1
InChIInChI=1S/C13H13NO4/c1-9-12(16)18-13(17)14(9)11(15)8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3/t9-/m0/s1
InChIKeyFEHCOTSYNILORJ-VIFPVBQESA-N
XLogP1.51
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.51
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

(4R)-3-(3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11010755
(3aR,7aS)-3-(3-phenylpropanoyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
CID 101144665
(5R)-5-ethyl-3,3-dimethyl-1-(3-phenylpropanoyl)pyrrolidin-2-one
CID 67737802
ethyl 2-[(4S)-4-methyl-2,5-dioxo-1,3-oxazolidin-3-yl]-4-phenylbutanoate
CID 58897697
(5S,6S)-4,5-dimethyl-6-phenyl-3-(3-phenylpropanoyl)-1,3,4-oxadiazinan-2-one
CID 11046023
5,5-dimethyl-1-(3-phenylpropanoyl)imidazolidine-2,4-dione
CID 110191669
(4R)-4-benzyl-3-[3-(4-chlorophenyl)propanoyl]-1,3-oxazolidin-2-one
CID 69077529
3-(4-chlorophenyl)propanoyl chloride;(4R,5S)-3-[3-(4-chlorophenyl)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 161425266
5,5-dimethyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one
CID 11064736
(4R)-4-benzyl-3-[3-(4-bromophenyl)propanoyl]-1,3-oxazolidin-2-one
CID 57045887
(5S)-3-phenyl-1-(3-phenylpropanoyl)-5-propan-2-ylimidazolidine-2,4-dione
CID 102382980
(4R)-4-benzyl-3-(6-phenylhexanoyl)-1,3-oxazolidin-2-one
CID 70251380

Frequently Asked Questions

What is the IUPAC name of (4S)-4-methyl-3-(3-phenylpropanoyl)-1,3-oxazolidine-2,5-dione?
The IUPAC name of (4S)-4-methyl-3-(3-phenylpropanoyl)-1,3-oxazolidine-2,5-dione (CID 59119731) is (4S)-4-methyl-3-(3-phenylpropanoyl)-1,3-oxazolidine-2,5-dione.
What is the SMILES notation for (4S)-4-methyl-3-(3-phenylpropanoyl)-1,3-oxazolidine-2,5-dione?
The canonical SMILES for (4S)-4-methyl-3-(3-phenylpropanoyl)-1,3-oxazolidine-2,5-dione is C[C@H]1C(=O)OC(=O)N1C(=O)CCc1ccccc1.
What is the InChIKey of (4S)-4-methyl-3-(3-phenylpropanoyl)-1,3-oxazolidine-2,5-dione?
The InChIKey is FEHCOTSYNILORJ-VIFPVBQESA-N. The full InChI is InChI=1S/C13H13NO4/c1-9-12(16)18-13(17)14(9)11(15)8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3/t9-/m0/s1.
What are the key properties of (4S)-4-methyl-3-(3-phenylpropanoyl)-1,3-oxazolidine-2,5-dione?
(4S)-4-methyl-3-(3-phenylpropanoyl)-1,3-oxazolidine-2,5-dione has a molecular weight of 247.25 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-methyl-3-(3-phenylpropanoyl)-1,3-oxazolidine-2,5-dione is sourced from PubChem (CID 59119731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).