4-O-benzyl 1-O-[(2-oxo-1,3-oxazolidin-5-yl)methyl] (E)-but-2-enedioate

C15H15NO6 — CID 122482230

IUPAC4-O-benzyl 1-O-[(2-oxo-1,3-oxazolidin-5-yl)methyl] (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)OCC1CNC(=O)O1)OCc1ccccc1
InChIInChI=1S/C15H15NO6/c17-13(20-9-11-4-2-1-3-5-11)6-7-14(18)21-10-12-8-16-15(19)22-12/h1-7,12H,8-10H2,(H,16,19)/b7-6+
InChIKeyTZNVPKIPBBLTFW-VOTSOKGWSA-N
MW305.29 g/mol
LogP0.94
Rot. Bonds6

About 4-O-benzyl 1-O-[(2-oxo-1,3-oxazolidin-5-yl)methyl] (E)-but-2-enedioate

4-O-benzyl 1-O-[(2-oxo-1,3-oxazolidin-5-yl)methyl] (E)-but-2-enedioate (PubChem CID 122482230) has the molecular formula C15H15NO6 and a molecular weight of 305.29 g/mol. Its IUPAC name is 4-O-benzyl 1-O-[(2-oxo-1,3-oxazolidin-5-yl)methyl] (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-benzyl 1-O-[(2-oxo-1,3-oxazolidin-5-yl)methyl] (E)-but-2-enedioate
PubChem CID122482230
Molecular FormulaC15H15NO6
Molecular Weight305.29 g/mol
Exact Mass305.09
IUPAC Name4-O-benzyl 1-O-[(2-oxo-1,3-oxazolidin-5-yl)methyl] (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)OCC1CNC(=O)O1)OCc1ccccc1
InChIInChI=1S/C15H15NO6/c17-13(20-9-11-4-2-1-3-5-11)6-7-14(18)21-10-12-8-16-15(19)22-12/h1-7,12H,8-10H2,(H,16,19)/b7-6+
InChIKeyTZNVPKIPBBLTFW-VOTSOKGWSA-N
XLogP0.94
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-oxo-4-phenylmethoxybut-2-enoate
CID 53421494
azane;4-oxo-4-phenylmethoxybut-2-enoic acid
CID 77366810
dibenzyl (Z)-but-2-enedioate;diphenyl (Z)-but-2-enedioate
CID 160774605
1-O-benzyl 4-O-fluoro (E)-but-2-enedioate
CID 174410585
1-O-benzyl 4-O-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl] (E)-but-2-enedioate
CID 122466930
benzyl (E)-3-aminoprop-2-enoate
CID 12649137
5-(trityloxymethyl)-1,3-oxazolidin-2-one
CID 10109102
methane;bis((Z)-4-oxo-4-phenylmethoxybut-2-enoate);tin(2+)
CID 101318155
5-[(2-methoxyphenoxy)methyl]-1,3-oxazolidin-2-one;prop-2-enoic acid
CID 66663546
benzyl (E)-but-2-enoate
CID 5356259
4-O-(cyclohexylmethyl) 1-O-(3-phenylpropyl) (E)-but-2-enedioate
CID 91710137
1-O-benzyl 4-O-nitro (Z)-but-2-enedioate
CID 174849176

Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 1-O-[(2-oxo-1,3-oxazolidin-5-yl)methyl] (E)-but-2-enedioate?
The IUPAC name of 4-O-benzyl 1-O-[(2-oxo-1,3-oxazolidin-5-yl)methyl] (E)-but-2-enedioate (CID 122482230) is 4-O-benzyl 1-O-[(2-oxo-1,3-oxazolidin-5-yl)methyl] (E)-but-2-enedioate.
What is the SMILES notation for 4-O-benzyl 1-O-[(2-oxo-1,3-oxazolidin-5-yl)methyl] (E)-but-2-enedioate?
The canonical SMILES for 4-O-benzyl 1-O-[(2-oxo-1,3-oxazolidin-5-yl)methyl] (E)-but-2-enedioate is O=C(/C=C/C(=O)OCC1CNC(=O)O1)OCc1ccccc1.
What is the InChIKey of 4-O-benzyl 1-O-[(2-oxo-1,3-oxazolidin-5-yl)methyl] (E)-but-2-enedioate?
The InChIKey is TZNVPKIPBBLTFW-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H15NO6/c17-13(20-9-11-4-2-1-3-5-11)6-7-14(18)21-10-12-8-16-15(19)22-12/h1-7,12H,8-10H2,(H,16,19)/b7-6+.
What are the key properties of 4-O-benzyl 1-O-[(2-oxo-1,3-oxazolidin-5-yl)methyl] (E)-but-2-enedioate?
4-O-benzyl 1-O-[(2-oxo-1,3-oxazolidin-5-yl)methyl] (E)-but-2-enedioate has a molecular weight of 305.29 g/mol, XLogP of 0.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 1-O-[(2-oxo-1,3-oxazolidin-5-yl)methyl] (E)-but-2-enedioate is sourced from PubChem (CID 122482230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).