(4R)-4-(2-oxo-4-phenylbut-3-ynyl)-1,3-oxazolidin-2-one

C13H11NO3 — CID 46895598

IUPAC(4R)-4-(2-oxo-4-phenylbut-3-ynyl)-1,3-oxazolidin-2-one
SMILESO=C(C#Cc1ccccc1)C[C@@H]1COC(=O)N1
InChIInChI=1S/C13H11NO3/c15-12(8-11-9-17-13(16)14-11)7-6-10-4-2-1-3-5-10/h1-5,11H,8-9H2,(H,14,16)/t11-/m1/s1
InChIKeyPRDMQQVQZLIWJL-LLVKDONJSA-N
MW229.24 g/mol
LogP1.11
Rot. Bonds2

About (4R)-4-(2-oxo-4-phenylbut-3-ynyl)-1,3-oxazolidin-2-one

(4R)-4-(2-oxo-4-phenylbut-3-ynyl)-1,3-oxazolidin-2-one (PubChem CID 46895598) has the molecular formula C13H11NO3 and a molecular weight of 229.24 g/mol. Its IUPAC name is (4R)-4-(2-oxo-4-phenylbut-3-ynyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-(2-oxo-4-phenylbut-3-ynyl)-1,3-oxazolidin-2-one
PubChem CID46895598
Molecular FormulaC13H11NO3
Molecular Weight229.24 g/mol
Exact Mass229.07
IUPAC Name(4R)-4-(2-oxo-4-phenylbut-3-ynyl)-1,3-oxazolidin-2-one
SMILESO=C(C#Cc1ccccc1)C[C@@H]1COC(=O)N1
InChIInChI=1S/C13H11NO3/c15-12(8-11-9-17-13(16)14-11)7-6-10-4-2-1-3-5-10/h1-5,11H,8-9H2,(H,14,16)/t11-/m1/s1
InChIKeyPRDMQQVQZLIWJL-LLVKDONJSA-N
XLogP1.11
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(2-oxo-4-phenylbut-3-ynyl)-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-4-(2-oxo-4-phenylbut-3-ynyl)-1,3-oxazolidin-2-one (CID 46895598) is (4R)-4-(2-oxo-4-phenylbut-3-ynyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-4-(2-oxo-4-phenylbut-3-ynyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-4-(2-oxo-4-phenylbut-3-ynyl)-1,3-oxazolidin-2-one is O=C(C#Cc1ccccc1)C[C@@H]1COC(=O)N1.
What is the InChIKey of (4R)-4-(2-oxo-4-phenylbut-3-ynyl)-1,3-oxazolidin-2-one?
The InChIKey is PRDMQQVQZLIWJL-LLVKDONJSA-N. The full InChI is InChI=1S/C13H11NO3/c15-12(8-11-9-17-13(16)14-11)7-6-10-4-2-1-3-5-10/h1-5,11H,8-9H2,(H,14,16)/t11-/m1/s1.
What are the key properties of (4R)-4-(2-oxo-4-phenylbut-3-ynyl)-1,3-oxazolidin-2-one?
(4R)-4-(2-oxo-4-phenylbut-3-ynyl)-1,3-oxazolidin-2-one has a molecular weight of 229.24 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(2-oxo-4-phenylbut-3-ynyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 46895598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).