ethyl (E)-3-[(4S,5S)-3-benzhydryl-2-oxo-5-[(1S)-2-oxo-1-pentan-3-yloxyethyl]-1,3-oxazolidin-4-yl]prop-2-enoate

C28H33NO6 — CID 122218327

IUPACethyl (E)-3-[(4S,5S)-3-benzhydryl-2-oxo-5-[(1S)-2-oxo-1-pentan-3-yloxyethyl]-1,3-oxazolidin-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@H]1[C@@H]([C@@H](C=O)OC(CC)CC)OC(=O)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H33NO6/c1-4-22(5-2)34-24(19-30)27-23(17-18-25(31)33-6-3)29(28(32)35-27)26(20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-19,22-24,26-27H,4-6H2,1-3H3/b18-17+/t23-,24+,27-/m0/s1
InChIKeyUDEOXCMHZRZDQX-FIZQUBDPSA-N
MW479.57 g/mol
LogP4.86
Rot. Bonds12

About ethyl (E)-3-[(4S,5S)-3-benzhydryl-2-oxo-5-[(1S)-2-oxo-1-pentan-3-yloxyethyl]-1,3-oxazolidin-4-yl]prop-2-enoate

ethyl (E)-3-[(4S,5S)-3-benzhydryl-2-oxo-5-[(1S)-2-oxo-1-pentan-3-yloxyethyl]-1,3-oxazolidin-4-yl]prop-2-enoate (PubChem CID 122218327) has the molecular formula C28H33NO6 and a molecular weight of 479.57 g/mol. Its IUPAC name is ethyl (E)-3-[(4S,5S)-3-benzhydryl-2-oxo-5-[(1S)-2-oxo-1-pentan-3-yloxyethyl]-1,3-oxazolidin-4-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(4S,5S)-3-benzhydryl-2-oxo-5-[(1S)-2-oxo-1-pentan-3-yloxyethyl]-1,3-oxazolidin-4-yl]prop-2-enoate
PubChem CID122218327
Molecular FormulaC28H33NO6
Molecular Weight479.57 g/mol
Exact Mass479.23
IUPAC Nameethyl (E)-3-[(4S,5S)-3-benzhydryl-2-oxo-5-[(1S)-2-oxo-1-pentan-3-yloxyethyl]-1,3-oxazolidin-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@H]1[C@@H]([C@@H](C=O)OC(CC)CC)OC(=O)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H33NO6/c1-4-22(5-2)34-24(19-30)27-23(17-18-25(31)33-6-3)29(28(32)35-27)26(20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-19,22-24,26-27H,4-6H2,1-3H3/b18-17+/t23-,24+,27-/m0/s1
InChIKeyUDEOXCMHZRZDQX-FIZQUBDPSA-N
XLogP4.86
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-[(4S,5S)-3-benzhydryl-2-oxo-5-[(1S)-2-oxo-1-pentan-3-yloxyethyl]-1,3-oxazolidin-4-yl]prop-2-enoate with MolForge

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Related Compounds

methyl (2R,4R)-2-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylate
CID 11440361
methyl (2S,4S)-2-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylate
CID 102332824
(2S)-2-[(4S,5S)-3-benzhydryl-2-oxo-4-[(E)-2-phenylethenyl]-1,3-oxazolidin-5-yl]-2-pentan-3-yloxyacetaldehyde
CID 122218331
ethyl (E)-3-[(4S,5S)-3-benzhydryl-5-[(1R)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-pentan-3-yloxyethyl]-2-oxo-1,3-oxazolidin-4-yl]prop-2-enoate
CID 134841686
ethyl (E)-3-[(4S,5S)-3-benzhydryl-5-[(1R)-2-hydroxy-1-pentan-3-yloxyethyl]-2-oxo-1,3-oxazolidin-4-yl]prop-2-enoate
CID 134841687
ethyl (E)-4-oxo-4-[(5S)-2-oxo-3-[(1R)-1-phenylethyl]-1,3-oxazolidin-5-yl]but-2-enoate
CID 134983989
methyl 3-benzhydryl-2-oxo-5-[(E)-pentadec-1-enyl]-1,3-oxazolidine-4-carboxylate
CID 18474959
Methyl 3-benzhydryl-2-oxo-5-pentadec-1-enyl-1,3-oxazolidine-4-carboxylate
CID 53852070
(4S)-3-[(2S)-2-[(6Z)-6-(6-hydroxyhexylidene)-3-oxopyran-2-yl]-2-methoxyacetyl]-4-phenyl-1,3-oxazolidin-2-one
CID 60119508
[(2R,3R)-3-acetyloxy-1,4-dioxo-4-(2-phenylpyrrolidin-1-yl)butan-2-yl] acetate
CID 88272942
[3-Acetyloxy-1,4-dioxo-4-(2-phenylpyrrolidin-1-yl)butan-2-yl] acetate
CID 88273084
benzyl (5R)-2,4-dioxo-3-[(1R)-1-phenylethyl]-1,3-oxazolidine-5-carboxylate
CID 90407204

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(4S,5S)-3-benzhydryl-2-oxo-5-[(1S)-2-oxo-1-pentan-3-yloxyethyl]-1,3-oxazolidin-4-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(4S,5S)-3-benzhydryl-2-oxo-5-[(1S)-2-oxo-1-pentan-3-yloxyethyl]-1,3-oxazolidin-4-yl]prop-2-enoate (CID 122218327) is ethyl (E)-3-[(4S,5S)-3-benzhydryl-2-oxo-5-[(1S)-2-oxo-1-pentan-3-yloxyethyl]-1,3-oxazolidin-4-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(4S,5S)-3-benzhydryl-2-oxo-5-[(1S)-2-oxo-1-pentan-3-yloxyethyl]-1,3-oxazolidin-4-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(4S,5S)-3-benzhydryl-2-oxo-5-[(1S)-2-oxo-1-pentan-3-yloxyethyl]-1,3-oxazolidin-4-yl]prop-2-enoate is CCOC(=O)/C=C/[C@H]1[C@@H]([C@@H](C=O)OC(CC)CC)OC(=O)N1C(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (E)-3-[(4S,5S)-3-benzhydryl-2-oxo-5-[(1S)-2-oxo-1-pentan-3-yloxyethyl]-1,3-oxazolidin-4-yl]prop-2-enoate?
The InChIKey is UDEOXCMHZRZDQX-FIZQUBDPSA-N. The full InChI is InChI=1S/C28H33NO6/c1-4-22(5-2)34-24(19-30)27-23(17-18-25(31)33-6-3)29(28(32)35-27)26(20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-19,22-24,26-27H,4-6H2,1-3H3/b18-17+/t23-,24+,27-/m0/s1.
What are the key properties of ethyl (E)-3-[(4S,5S)-3-benzhydryl-2-oxo-5-[(1S)-2-oxo-1-pentan-3-yloxyethyl]-1,3-oxazolidin-4-yl]prop-2-enoate?
ethyl (E)-3-[(4S,5S)-3-benzhydryl-2-oxo-5-[(1S)-2-oxo-1-pentan-3-yloxyethyl]-1,3-oxazolidin-4-yl]prop-2-enoate has a molecular weight of 479.57 g/mol, XLogP of 4.86, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(4S,5S)-3-benzhydryl-2-oxo-5-[(1S)-2-oxo-1-pentan-3-yloxyethyl]-1,3-oxazolidin-4-yl]prop-2-enoate is sourced from PubChem (CID 122218327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).