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

C10H13NO6 — CID 122480493

IUPAC1-O-ethyl 4-O-[(2-oxo-1,3-oxazolidin-4-yl)methyl] (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OCC1COC(=O)N1
InChIInChI=1S/C10H13NO6/c1-2-15-8(12)3-4-9(13)16-5-7-6-17-10(14)11-7/h3-4,7H,2,5-6H2,1H3,(H,11,14)/b4-3+
InChIKeyRDPZOKPXTBZVPY-ONEGZZNKSA-N
MW243.21 g/mol
LogP-0.24
Rot. Bonds5

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

1-O-ethyl 4-O-[(2-oxo-1,3-oxazolidin-4-yl)methyl] (E)-but-2-enedioate (PubChem CID 122480493) has the molecular formula C10H13NO6 and a molecular weight of 243.21 g/mol. Its IUPAC name is 1-O-ethyl 4-O-[(2-oxo-1,3-oxazolidin-4-yl)methyl] (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-[(2-oxo-1,3-oxazolidin-4-yl)methyl] (E)-but-2-enedioate
PubChem CID122480493
Molecular FormulaC10H13NO6
Molecular Weight243.21 g/mol
Exact Mass243.07
IUPAC Name1-O-ethyl 4-O-[(2-oxo-1,3-oxazolidin-4-yl)methyl] (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OCC1COC(=O)N1
InChIInChI=1S/C10H13NO6/c1-2-15-8(12)3-4-9(13)16-5-7-6-17-10(14)11-7/h3-4,7H,2,5-6H2,1H3,(H,11,14)/b4-3+
InChIKeyRDPZOKPXTBZVPY-ONEGZZNKSA-N
XLogP-0.24
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.21
LogP ≤ 5-0.24
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'}

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

1-O-ethyl 4-O-(oxiran-2-ylmethyl) (Z)-but-2-enedioate
CID 6433943
1-O-ethyl 4-O-[[(3S)-2-oxopyrrolidin-3-yl]methyl] (E)-but-2-enedioate
CID 129058726
(4R)-4-ethyl-1,3-oxazolidin-2-one
CID 641503
1-O-ethyl 4-O-[(5-oxooxolan-2-yl)methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(1-methyl-5-oxopyrrolidin-2-yl)methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(5-oxooxolan-2-yl)methyl] (E)-but-2-enedioate;4-O-[(2-oxo-1,3-oxazolidin-4-yl)methyl] 1-O-[(5-oxopyrrolidin-2-yl)methyl] (E)-but-2-enedioate;1-O-[(5-oxooxolan-2-yl)methyl] 4-O-propan-2-yl (E)-but-2-enedioate;(E)-4-oxo-4-[(5-oxopyrrolidin-2-yl)methoxy]but-2-enoic acid
CID 159647422
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl 2-fluoro-4-methylbenzoate
CID 164632430
ethyl 3-[(2S)-4-oxoazetidin-2-yl]prop-2-enoate
CID 54492673
(4R)-4-(2-methylpropyl)-1,3-oxazolidin-2-one
CID 2734862
ethyl (E)-4-oxo-4-[[(3R)-2-oxooxolan-3-yl]amino]but-2-enoate
CID 59127515
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxycarbonyl 1-O-ethyl (Z)-but-2-enedioate
CID 175217873
ethyl (Z)-4-amino-4-oxobut-2-enoate
CID 87434500

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-[(2-oxo-1,3-oxazolidin-4-yl)methyl] (E)-but-2-enedioate?
The IUPAC name of 1-O-ethyl 4-O-[(2-oxo-1,3-oxazolidin-4-yl)methyl] (E)-but-2-enedioate (CID 122480493) is 1-O-ethyl 4-O-[(2-oxo-1,3-oxazolidin-4-yl)methyl] (E)-but-2-enedioate.
What is the SMILES notation for 1-O-ethyl 4-O-[(2-oxo-1,3-oxazolidin-4-yl)methyl] (E)-but-2-enedioate?
The canonical SMILES for 1-O-ethyl 4-O-[(2-oxo-1,3-oxazolidin-4-yl)methyl] (E)-but-2-enedioate is CCOC(=O)/C=C/C(=O)OCC1COC(=O)N1.
What is the InChIKey of 1-O-ethyl 4-O-[(2-oxo-1,3-oxazolidin-4-yl)methyl] (E)-but-2-enedioate?
The InChIKey is RDPZOKPXTBZVPY-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H13NO6/c1-2-15-8(12)3-4-9(13)16-5-7-6-17-10(14)11-7/h3-4,7H,2,5-6H2,1H3,(H,11,14)/b4-3+.
What are the key properties of 1-O-ethyl 4-O-[(2-oxo-1,3-oxazolidin-4-yl)methyl] (E)-but-2-enedioate?
1-O-ethyl 4-O-[(2-oxo-1,3-oxazolidin-4-yl)methyl] (E)-but-2-enedioate has a molecular weight of 243.21 g/mol, XLogP of -0.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-[(2-oxo-1,3-oxazolidin-4-yl)methyl] (E)-but-2-enedioate is sourced from PubChem (CID 122480493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).