ethyl (E)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobut-2-enoate

C16H17NO5 — CID 14644079

IUPACethyl (E)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C16H17NO5/c1-2-21-15(19)9-8-14(18)17-13(11-22-16(17)20)10-12-6-4-3-5-7-12/h3-9,13H,2,10-11H2,1H3/b9-8+/t13-/m0/s1
InChIKeyXWPSKXVHZXKCDL-XEHSLEBBSA-N
MW303.31 g/mol
LogP1.70
Rot. Bonds5

About ethyl (E)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobut-2-enoate

ethyl (E)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobut-2-enoate (PubChem CID 14644079) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is ethyl (E)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobut-2-enoate
PubChem CID14644079
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Nameethyl (E)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C16H17NO5/c1-2-21-15(19)9-8-14(18)17-13(11-22-16(17)20)10-12-6-4-3-5-7-12/h3-9,13H,2,10-11H2,1H3/b9-8+/t13-/m0/s1
InChIKeyXWPSKXVHZXKCDL-XEHSLEBBSA-N
XLogP1.70
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl (E)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobut-2-enoate?
The IUPAC name of ethyl (E)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobut-2-enoate (CID 14644079) is ethyl (E)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobut-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobut-2-enoate?
The canonical SMILES for ethyl (E)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobut-2-enoate is CCOC(=O)/C=C/C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of ethyl (E)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobut-2-enoate?
The InChIKey is XWPSKXVHZXKCDL-XEHSLEBBSA-N. The full InChI is InChI=1S/C16H17NO5/c1-2-21-15(19)9-8-14(18)17-13(11-22-16(17)20)10-12-6-4-3-5-7-12/h3-9,13H,2,10-11H2,1H3/b9-8+/t13-/m0/s1.
What are the key properties of ethyl (E)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobut-2-enoate?
ethyl (E)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobut-2-enoate has a molecular weight of 303.31 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobut-2-enoate is sourced from PubChem (CID 14644079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).