methyl (E)-6-[(4S,5S)-4-benzyl-2-oxo-1,3-oxazolidin-5-yl]hex-5-enoate

C17H21NO4 — CID 70896830

IUPACmethyl (E)-6-[(4S,5S)-4-benzyl-2-oxo-1,3-oxazolidin-5-yl]hex-5-enoate
SMILESCOC(=O)CCC/C=C/[C@@H]1OC(=O)N[C@H]1Cc1ccccc1
InChIInChI=1S/C17H21NO4/c1-21-16(19)11-7-3-6-10-15-14(18-17(20)22-15)12-13-8-4-2-5-9-13/h2,4-6,8-10,14-15H,3,7,11-12H2,1H3,(H,18,20)/b10-6+/t14-,15-/m0/s1
InChIKeyDTZQCMAJWSGESX-LZPJFDPBSA-N
MW303.36 g/mol
LogP2.61
Rot. Bonds7

About methyl (E)-6-[(4S,5S)-4-benzyl-2-oxo-1,3-oxazolidin-5-yl]hex-5-enoate

methyl (E)-6-[(4S,5S)-4-benzyl-2-oxo-1,3-oxazolidin-5-yl]hex-5-enoate (PubChem CID 70896830) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is methyl (E)-6-[(4S,5S)-4-benzyl-2-oxo-1,3-oxazolidin-5-yl]hex-5-enoate.

Molecular Properties

Compound Namemethyl (E)-6-[(4S,5S)-4-benzyl-2-oxo-1,3-oxazolidin-5-yl]hex-5-enoate
PubChem CID70896830
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Namemethyl (E)-6-[(4S,5S)-4-benzyl-2-oxo-1,3-oxazolidin-5-yl]hex-5-enoate
SMILESCOC(=O)CCC/C=C/[C@@H]1OC(=O)N[C@H]1Cc1ccccc1
InChIInChI=1S/C17H21NO4/c1-21-16(19)11-7-3-6-10-15-14(18-17(20)22-15)12-13-8-4-2-5-9-13/h2,4-6,8-10,14-15H,3,7,11-12H2,1H3,(H,18,20)/b10-6+/t14-,15-/m0/s1
InChIKeyDTZQCMAJWSGESX-LZPJFDPBSA-N
XLogP2.61
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (E)-6-[(4S,5S)-4-benzyl-2-oxo-1,3-oxazolidin-5-yl]hex-5-enoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 8-phenyloct-5-enoate
CID 54063432
(4S,5S)-4-benzyl-5-[(4S,5S)-4-benzyl-2-oxo-1,3-oxazolidin-5-yl]-1,3-oxazolidin-2-one
CID 15012939
methyl (E)-8-phenyloct-4-enoate
CID 167272629
methyl 2-[(4S,5R)-2-oxo-5-phenyl-1,3-oxazolidin-4-yl]acetate
CID 11791154
(4S,5S)-4-benzyl-5-ethyl-1,3-oxazolidin-2-one
CID 14023295
methyl 8-phenylmethoxyoctanoate
CID 562206
methyl (Z)-7-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoate
CID 69022656
(4S,5S)-4-benzyl-5-(hydroxymethyl)-1,3-oxazolidin-2-one;(4S,5S)-4-benzyl-2-oxo-1,3-oxazolidine-5-carboxylic acid
CID 158691447
(4R,5R)-4-(fluoromethyl)-5-[(E)-pentadec-1-enyl]-1,3-oxazolidin-2-one
CID 58743259
7-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoic acid;methyl 7-[(2R)-2-(3-hydroxy-4-phenylbut-1-enyl)-6-oxopiperidin-1-yl]hept-5-enoate
CID 161376194
5-benzyl-4-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 115062429
(4S,5S)-4-benzyl-5-[(E,2S)-4-iodopent-3-en-2-yl]-1,3-oxazolidin-2-one
CID 135027570

Frequently Asked Questions

What is the IUPAC name of methyl (E)-6-[(4S,5S)-4-benzyl-2-oxo-1,3-oxazolidin-5-yl]hex-5-enoate?
The IUPAC name of methyl (E)-6-[(4S,5S)-4-benzyl-2-oxo-1,3-oxazolidin-5-yl]hex-5-enoate (CID 70896830) is methyl (E)-6-[(4S,5S)-4-benzyl-2-oxo-1,3-oxazolidin-5-yl]hex-5-enoate.
What is the SMILES notation for methyl (E)-6-[(4S,5S)-4-benzyl-2-oxo-1,3-oxazolidin-5-yl]hex-5-enoate?
The canonical SMILES for methyl (E)-6-[(4S,5S)-4-benzyl-2-oxo-1,3-oxazolidin-5-yl]hex-5-enoate is COC(=O)CCC/C=C/[C@@H]1OC(=O)N[C@H]1Cc1ccccc1.
What is the InChIKey of methyl (E)-6-[(4S,5S)-4-benzyl-2-oxo-1,3-oxazolidin-5-yl]hex-5-enoate?
The InChIKey is DTZQCMAJWSGESX-LZPJFDPBSA-N. The full InChI is InChI=1S/C17H21NO4/c1-21-16(19)11-7-3-6-10-15-14(18-17(20)22-15)12-13-8-4-2-5-9-13/h2,4-6,8-10,14-15H,3,7,11-12H2,1H3,(H,18,20)/b10-6+/t14-,15-/m0/s1.
What are the key properties of methyl (E)-6-[(4S,5S)-4-benzyl-2-oxo-1,3-oxazolidin-5-yl]hex-5-enoate?
methyl (E)-6-[(4S,5S)-4-benzyl-2-oxo-1,3-oxazolidin-5-yl]hex-5-enoate has a molecular weight of 303.36 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-6-[(4S,5S)-4-benzyl-2-oxo-1,3-oxazolidin-5-yl]hex-5-enoate is sourced from PubChem (CID 70896830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).