benzyl 5,5-dimethyl-3-methylidene-2-oxomorpholine-4-carboxylate

C15H17NO4 — CID 871280

IUPACbenzyl 5,5-dimethyl-3-methylidene-2-oxomorpholine-4-carboxylate
SMILESC=C1C(=O)OCC(C)(C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C15H17NO4/c1-11-13(17)20-10-15(2,3)16(11)14(18)19-9-12-7-5-4-6-8-12/h4-8H,1,9-10H2,2-3H3
InChIKeyUBACCQRJKOJPCM-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.47
Rot. Bonds2

About benzyl 5,5-dimethyl-3-methylidene-2-oxomorpholine-4-carboxylate

benzyl 5,5-dimethyl-3-methylidene-2-oxomorpholine-4-carboxylate (PubChem CID 871280) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is benzyl 5,5-dimethyl-3-methylidene-2-oxomorpholine-4-carboxylate.

Molecular Properties

Compound Namebenzyl 5,5-dimethyl-3-methylidene-2-oxomorpholine-4-carboxylate
PubChem CID871280
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Namebenzyl 5,5-dimethyl-3-methylidene-2-oxomorpholine-4-carboxylate
SMILESC=C1C(=O)OCC(C)(C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C15H17NO4/c1-11-13(17)20-10-15(2,3)16(11)14(18)19-9-12-7-5-4-6-8-12/h4-8H,1,9-10H2,2-3H3
InChIKeyUBACCQRJKOJPCM-UHFFFAOYSA-N
XLogP2.47
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.47
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 5,5-dimethyl-3-methylidene-2-oxomorpholine-4-carboxylate?
The IUPAC name of benzyl 5,5-dimethyl-3-methylidene-2-oxomorpholine-4-carboxylate (CID 871280) is benzyl 5,5-dimethyl-3-methylidene-2-oxomorpholine-4-carboxylate.
What is the SMILES notation for benzyl 5,5-dimethyl-3-methylidene-2-oxomorpholine-4-carboxylate?
The canonical SMILES for benzyl 5,5-dimethyl-3-methylidene-2-oxomorpholine-4-carboxylate is C=C1C(=O)OCC(C)(C)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 5,5-dimethyl-3-methylidene-2-oxomorpholine-4-carboxylate?
The InChIKey is UBACCQRJKOJPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-11-13(17)20-10-15(2,3)16(11)14(18)19-9-12-7-5-4-6-8-12/h4-8H,1,9-10H2,2-3H3.
What are the key properties of benzyl 5,5-dimethyl-3-methylidene-2-oxomorpholine-4-carboxylate?
benzyl 5,5-dimethyl-3-methylidene-2-oxomorpholine-4-carboxylate has a molecular weight of 275.30 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5,5-dimethyl-3-methylidene-2-oxomorpholine-4-carboxylate is sourced from PubChem (CID 871280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).