(4S)-3-[(E)-but-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one

C13H13NO3 — CID 5469245

IUPAC(4S)-3-[(E)-but-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESC/C=C/C(=O)N1C(=O)OC[C@@H]1c1ccccc1
InChIInChI=1S/C13H13NO3/c1-2-6-12(15)14-11(9-17-13(14)16)10-7-4-3-5-8-10/h2-8,11H,9H2,1H3/b6-2+/t11-/m1/s1
InChIKeyDCVIMWRFFDRWJM-SZHMKSFOSA-N
MW231.25 g/mol
LogP2.28
Rot. Bonds2

About (4S)-3-[(E)-but-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one

(4S)-3-[(E)-but-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 5469245) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is (4S)-3-[(E)-but-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(E)-but-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
PubChem CID5469245
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name(4S)-3-[(E)-but-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESC/C=C/C(=O)N1C(=O)OC[C@@H]1c1ccccc1
InChIInChI=1S/C13H13NO3/c1-2-6-12(15)14-11(9-17-13(14)16)10-7-4-3-5-8-10/h2-8,11H,9H2,1H3/b6-2+/t11-/m1/s1
InChIKeyDCVIMWRFFDRWJM-SZHMKSFOSA-N
XLogP2.28
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(E)-but-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(E)-but-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one (CID 5469245) is (4S)-3-[(E)-but-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(E)-but-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(E)-but-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one is C/C=C/C(=O)N1C(=O)OC[C@@H]1c1ccccc1.
What is the InChIKey of (4S)-3-[(E)-but-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is DCVIMWRFFDRWJM-SZHMKSFOSA-N. The full InChI is InChI=1S/C13H13NO3/c1-2-6-12(15)14-11(9-17-13(14)16)10-7-4-3-5-8-10/h2-8,11H,9H2,1H3/b6-2+/t11-/m1/s1.
What are the key properties of (4S)-3-[(E)-but-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one?
(4S)-3-[(E)-but-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 231.25 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(E)-but-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 5469245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).