methyl (3R)-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-3-methylmorpholine-3-carboxylate

C13H21NO5 — CID 142128555

IUPACmethyl (3R)-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-3-methylmorpholine-3-carboxylate
SMILESCCOC(=O)/C(C)=C/N1CCOC[C@]1(C)C(=O)OC
InChIInChI=1S/C13H21NO5/c1-5-19-11(15)10(2)8-14-6-7-18-9-13(14,3)12(16)17-4/h8H,5-7,9H2,1-4H3/b10-8+/t13-/m1/s1
InChIKeyYKUBYDWHJVMXDS-AORWBKJGSA-N
MW271.31 g/mol
LogP0.72
Rot. Bonds4

About methyl (3R)-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-3-methylmorpholine-3-carboxylate

methyl (3R)-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-3-methylmorpholine-3-carboxylate (PubChem CID 142128555) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is methyl (3R)-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-3-methylmorpholine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-3-methylmorpholine-3-carboxylate
PubChem CID142128555
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Namemethyl (3R)-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-3-methylmorpholine-3-carboxylate
SMILESCCOC(=O)/C(C)=C/N1CCOC[C@]1(C)C(=O)OC
InChIInChI=1S/C13H21NO5/c1-5-19-11(15)10(2)8-14-6-7-18-9-13(14,3)12(16)17-4/h8H,5-7,9H2,1-4H3/b10-8+/t13-/m1/s1
InChIKeyYKUBYDWHJVMXDS-AORWBKJGSA-N
XLogP0.72
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 methyl (3R)-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-3-methylmorpholine-3-carboxylate?
The IUPAC name of methyl (3R)-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-3-methylmorpholine-3-carboxylate (CID 142128555) is methyl (3R)-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-3-methylmorpholine-3-carboxylate.
What is the SMILES notation for methyl (3R)-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-3-methylmorpholine-3-carboxylate?
The canonical SMILES for methyl (3R)-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-3-methylmorpholine-3-carboxylate is CCOC(=O)/C(C)=C/N1CCOC[C@]1(C)C(=O)OC.
What is the InChIKey of methyl (3R)-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-3-methylmorpholine-3-carboxylate?
The InChIKey is YKUBYDWHJVMXDS-AORWBKJGSA-N. The full InChI is InChI=1S/C13H21NO5/c1-5-19-11(15)10(2)8-14-6-7-18-9-13(14,3)12(16)17-4/h8H,5-7,9H2,1-4H3/b10-8+/t13-/m1/s1.
What are the key properties of methyl (3R)-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-3-methylmorpholine-3-carboxylate?
methyl (3R)-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-3-methylmorpholine-3-carboxylate has a molecular weight of 271.31 g/mol, XLogP of 0.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-3-methylmorpholine-3-carboxylate is sourced from PubChem (CID 142128555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).