benzyl 3-methyl-4-methylidene-5-oxo-1,2-oxazolidine-2-carboxylate

C13H13NO4 — CID 102204571

IUPACbenzyl 3-methyl-4-methylidene-5-oxo-1,2-oxazolidine-2-carboxylate
SMILESC=C1C(=O)ON(C(=O)OCc2ccccc2)C1C
InChIInChI=1S/C13H13NO4/c1-9-10(2)14(18-12(9)15)13(16)17-8-11-6-4-3-5-7-11/h3-7,10H,1,8H2,2H3
InChIKeySLAZXFWJVXJCTQ-UHFFFAOYSA-N
MW247.25 g/mol
LogP2.04
Rot. Bonds2

About benzyl 3-methyl-4-methylidene-5-oxo-1,2-oxazolidine-2-carboxylate

benzyl 3-methyl-4-methylidene-5-oxo-1,2-oxazolidine-2-carboxylate (PubChem CID 102204571) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is benzyl 3-methyl-4-methylidene-5-oxo-1,2-oxazolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 3-methyl-4-methylidene-5-oxo-1,2-oxazolidine-2-carboxylate
PubChem CID102204571
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Namebenzyl 3-methyl-4-methylidene-5-oxo-1,2-oxazolidine-2-carboxylate
SMILESC=C1C(=O)ON(C(=O)OCc2ccccc2)C1C
InChIInChI=1S/C13H13NO4/c1-9-10(2)14(18-12(9)15)13(16)17-8-11-6-4-3-5-7-11/h3-7,10H,1,8H2,2H3
InChIKeySLAZXFWJVXJCTQ-UHFFFAOYSA-N
XLogP2.04
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-methyl-4-methylidene-5-oxo-1,2-oxazolidine-2-carboxylate?
The IUPAC name of benzyl 3-methyl-4-methylidene-5-oxo-1,2-oxazolidine-2-carboxylate (CID 102204571) is benzyl 3-methyl-4-methylidene-5-oxo-1,2-oxazolidine-2-carboxylate.
What is the SMILES notation for benzyl 3-methyl-4-methylidene-5-oxo-1,2-oxazolidine-2-carboxylate?
The canonical SMILES for benzyl 3-methyl-4-methylidene-5-oxo-1,2-oxazolidine-2-carboxylate is C=C1C(=O)ON(C(=O)OCc2ccccc2)C1C.
What is the InChIKey of benzyl 3-methyl-4-methylidene-5-oxo-1,2-oxazolidine-2-carboxylate?
The InChIKey is SLAZXFWJVXJCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-9-10(2)14(18-12(9)15)13(16)17-8-11-6-4-3-5-7-11/h3-7,10H,1,8H2,2H3.
What are the key properties of benzyl 3-methyl-4-methylidene-5-oxo-1,2-oxazolidine-2-carboxylate?
benzyl 3-methyl-4-methylidene-5-oxo-1,2-oxazolidine-2-carboxylate has a molecular weight of 247.25 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-methyl-4-methylidene-5-oxo-1,2-oxazolidine-2-carboxylate is sourced from PubChem (CID 102204571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).