(E)-1-[(2S,4S)-2,4-dibenzyl-1,3-oxazolidin-3-yl]but-2-en-1-one

C21H23NO2 — CID 139054022

IUPAC(E)-1-[(2S,4S)-2,4-dibenzyl-1,3-oxazolidin-3-yl]but-2-en-1-one
SMILESC/C=C/C(=O)N1[C@@H](Cc2ccccc2)CO[C@H]1Cc1ccccc1
InChIInChI=1S/C21H23NO2/c1-2-9-20(23)22-19(14-17-10-5-3-6-11-17)16-24-21(22)15-18-12-7-4-8-13-18/h2-13,19,21H,14-16H2,1H3/b9-2+/t19-,21-/m0/s1
InChIKeyOZDZEBSNXKLYMK-FANJVJKXSA-N
MW321.42 g/mol
LogP3.60
Rot. Bonds5

About (E)-1-[(2S,4S)-2,4-dibenzyl-1,3-oxazolidin-3-yl]but-2-en-1-one

(E)-1-[(2S,4S)-2,4-dibenzyl-1,3-oxazolidin-3-yl]but-2-en-1-one (PubChem CID 139054022) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is (E)-1-[(2S,4S)-2,4-dibenzyl-1,3-oxazolidin-3-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(2S,4S)-2,4-dibenzyl-1,3-oxazolidin-3-yl]but-2-en-1-one
PubChem CID139054022
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name(E)-1-[(2S,4S)-2,4-dibenzyl-1,3-oxazolidin-3-yl]but-2-en-1-one
SMILESC/C=C/C(=O)N1[C@@H](Cc2ccccc2)CO[C@H]1Cc1ccccc1
InChIInChI=1S/C21H23NO2/c1-2-9-20(23)22-19(14-17-10-5-3-6-11-17)16-24-21(22)15-18-12-7-4-8-13-18/h2-13,19,21H,14-16H2,1H3/b9-2+/t19-,21-/m0/s1
InChIKeyOZDZEBSNXKLYMK-FANJVJKXSA-N
XLogP3.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-1-[(2S,4S)-2,4-dibenzyl-1,3-oxazolidin-3-yl]but-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-benzyl-3-[(E)-but-2-enoyl]-1,3-oxazolidin-2-one
CID 6383358
(4S)-4-benzyl-3-[(E)-5,5,5-trifluoropent-2-enoyl]-1,3-oxazolidine-2-carbaldehyde
CID 174484763
3,5-dibenzylmorpholine-4-carboxylic acid
CID 174864328
(4R)-4-benzyl-3-methyl-1,3-oxazolidin-2-ol
CID 170024227
(4S)-4-benzyl-3-(4,4-dimethylpent-2-enoyl)-1,3-oxazolidin-2-one
CID 91131954
(4R)-4-benzyl-3-(2-benzylbut-2-enoyl)-1,3-oxazolidin-2-one
CID 91236625
1-(2-benzyl-4-phenyl-1,3-oxazolidin-3-yl)-2-phenylsulfanylethanone
CID 20621349
4-benzyl-3-pent-2-enoyl-1,3-oxazolidin-2-one
CID 72740960
1-[(3S)-3-benzylmorpholin-4-yl]prop-2-en-1-one
CID 14320533
(4R)-4-benzyl-3-[(E)-1-hydroxyprop-1-enyl]-1,3-oxazolidin-2-one
CID 100990536
1-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]propan-2-one
CID 53384074
(4S)-4-benzyl-3-[(E)-2-methylpent-3-enoyl]-1,3-oxazolidin-2-one
CID 126628879

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2S,4S)-2,4-dibenzyl-1,3-oxazolidin-3-yl]but-2-en-1-one?
The IUPAC name of (E)-1-[(2S,4S)-2,4-dibenzyl-1,3-oxazolidin-3-yl]but-2-en-1-one (CID 139054022) is (E)-1-[(2S,4S)-2,4-dibenzyl-1,3-oxazolidin-3-yl]but-2-en-1-one.
What is the SMILES notation for (E)-1-[(2S,4S)-2,4-dibenzyl-1,3-oxazolidin-3-yl]but-2-en-1-one?
The canonical SMILES for (E)-1-[(2S,4S)-2,4-dibenzyl-1,3-oxazolidin-3-yl]but-2-en-1-one is C/C=C/C(=O)N1[C@@H](Cc2ccccc2)CO[C@H]1Cc1ccccc1.
What is the InChIKey of (E)-1-[(2S,4S)-2,4-dibenzyl-1,3-oxazolidin-3-yl]but-2-en-1-one?
The InChIKey is OZDZEBSNXKLYMK-FANJVJKXSA-N. The full InChI is InChI=1S/C21H23NO2/c1-2-9-20(23)22-19(14-17-10-5-3-6-11-17)16-24-21(22)15-18-12-7-4-8-13-18/h2-13,19,21H,14-16H2,1H3/b9-2+/t19-,21-/m0/s1.
What are the key properties of (E)-1-[(2S,4S)-2,4-dibenzyl-1,3-oxazolidin-3-yl]but-2-en-1-one?
(E)-1-[(2S,4S)-2,4-dibenzyl-1,3-oxazolidin-3-yl]but-2-en-1-one has a molecular weight of 321.42 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2S,4S)-2,4-dibenzyl-1,3-oxazolidin-3-yl]but-2-en-1-one is sourced from PubChem (CID 139054022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).