ethyl (E)-4-oxo-4-[(5S)-2-oxo-3-[(1R)-1-phenylethyl]-1,3-oxazolidin-5-yl]but-2-enoate

C17H19NO5 — CID 134983989

IUPACethyl (E)-4-oxo-4-[(5S)-2-oxo-3-[(1R)-1-phenylethyl]-1,3-oxazolidin-5-yl]but-2-enoate
SMILESCCOC(=O)/C=C/C(=O)[C@@H]1CN([C@H](C)c2ccccc2)C(=O)O1
InChIInChI=1S/C17H19NO5/c1-3-22-16(20)10-9-14(19)15-11-18(17(21)23-15)12(2)13-7-5-4-6-8-13/h4-10,12,15H,3,11H2,1-2H3/b10-9+/t12-,15+/m1/s1
InChIKeyKTWQBVFUUIDHBV-RWPGPIAYSA-N
MW317.34 g/mol
LogP2.26
Rot. Bonds6

About ethyl (E)-4-oxo-4-[(5S)-2-oxo-3-[(1R)-1-phenylethyl]-1,3-oxazolidin-5-yl]but-2-enoate

ethyl (E)-4-oxo-4-[(5S)-2-oxo-3-[(1R)-1-phenylethyl]-1,3-oxazolidin-5-yl]but-2-enoate (PubChem CID 134983989) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is ethyl (E)-4-oxo-4-[(5S)-2-oxo-3-[(1R)-1-phenylethyl]-1,3-oxazolidin-5-yl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-oxo-4-[(5S)-2-oxo-3-[(1R)-1-phenylethyl]-1,3-oxazolidin-5-yl]but-2-enoate
PubChem CID134983989
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Nameethyl (E)-4-oxo-4-[(5S)-2-oxo-3-[(1R)-1-phenylethyl]-1,3-oxazolidin-5-yl]but-2-enoate
SMILESCCOC(=O)/C=C/C(=O)[C@@H]1CN([C@H](C)c2ccccc2)C(=O)O1
InChIInChI=1S/C17H19NO5/c1-3-22-16(20)10-9-14(19)15-11-18(17(21)23-15)12(2)13-7-5-4-6-8-13/h4-10,12,15H,3,11H2,1-2H3/b10-9+/t12-,15+/m1/s1
InChIKeyKTWQBVFUUIDHBV-RWPGPIAYSA-N
XLogP2.26
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.26
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-oxo-4-[(5S)-2-oxo-3-[(1R)-1-phenylethyl]-1,3-oxazolidin-5-yl]but-2-enoate?
The IUPAC name of ethyl (E)-4-oxo-4-[(5S)-2-oxo-3-[(1R)-1-phenylethyl]-1,3-oxazolidin-5-yl]but-2-enoate (CID 134983989) is ethyl (E)-4-oxo-4-[(5S)-2-oxo-3-[(1R)-1-phenylethyl]-1,3-oxazolidin-5-yl]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-oxo-4-[(5S)-2-oxo-3-[(1R)-1-phenylethyl]-1,3-oxazolidin-5-yl]but-2-enoate?
The canonical SMILES for ethyl (E)-4-oxo-4-[(5S)-2-oxo-3-[(1R)-1-phenylethyl]-1,3-oxazolidin-5-yl]but-2-enoate is CCOC(=O)/C=C/C(=O)[C@@H]1CN([C@H](C)c2ccccc2)C(=O)O1.
What is the InChIKey of ethyl (E)-4-oxo-4-[(5S)-2-oxo-3-[(1R)-1-phenylethyl]-1,3-oxazolidin-5-yl]but-2-enoate?
The InChIKey is KTWQBVFUUIDHBV-RWPGPIAYSA-N. The full InChI is InChI=1S/C17H19NO5/c1-3-22-16(20)10-9-14(19)15-11-18(17(21)23-15)12(2)13-7-5-4-6-8-13/h4-10,12,15H,3,11H2,1-2H3/b10-9+/t12-,15+/m1/s1.
What are the key properties of ethyl (E)-4-oxo-4-[(5S)-2-oxo-3-[(1R)-1-phenylethyl]-1,3-oxazolidin-5-yl]but-2-enoate?
ethyl (E)-4-oxo-4-[(5S)-2-oxo-3-[(1R)-1-phenylethyl]-1,3-oxazolidin-5-yl]but-2-enoate has a molecular weight of 317.34 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-oxo-4-[(5S)-2-oxo-3-[(1R)-1-phenylethyl]-1,3-oxazolidin-5-yl]but-2-enoate is sourced from PubChem (CID 134983989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).