methyl 1-acetamido-2-ethoxy-4-oxocyclohex-2-ene-1-carboxylate

C12H17NO5 — CID 101249721

IUPACmethyl 1-acetamido-2-ethoxy-4-oxocyclohex-2-ene-1-carboxylate
SMILESCCOC1=CC(=O)CCC1(NC(C)=O)C(=O)OC
InChIInChI=1S/C12H17NO5/c1-4-18-10-7-9(15)5-6-12(10,11(16)17-3)13-8(2)14/h7H,4-6H2,1-3H3,(H,13,14)
InChIKeyPRFVKGJCPZJVEU-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.32
Rot. Bonds4

About methyl 1-acetamido-2-ethoxy-4-oxocyclohex-2-ene-1-carboxylate

methyl 1-acetamido-2-ethoxy-4-oxocyclohex-2-ene-1-carboxylate (PubChem CID 101249721) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is methyl 1-acetamido-2-ethoxy-4-oxocyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-acetamido-2-ethoxy-4-oxocyclohex-2-ene-1-carboxylate
PubChem CID101249721
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Namemethyl 1-acetamido-2-ethoxy-4-oxocyclohex-2-ene-1-carboxylate
SMILESCCOC1=CC(=O)CCC1(NC(C)=O)C(=O)OC
InChIInChI=1S/C12H17NO5/c1-4-18-10-7-9(15)5-6-12(10,11(16)17-3)13-8(2)14/h7H,4-6H2,1-3H3,(H,13,14)
InChIKeyPRFVKGJCPZJVEU-UHFFFAOYSA-N
XLogP0.32
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-acetamido-2-ethoxy-4-oxocyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl 1-acetamido-2-ethoxy-4-oxocyclohex-2-ene-1-carboxylate (CID 101249721) is methyl 1-acetamido-2-ethoxy-4-oxocyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl 1-acetamido-2-ethoxy-4-oxocyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl 1-acetamido-2-ethoxy-4-oxocyclohex-2-ene-1-carboxylate is CCOC1=CC(=O)CCC1(NC(C)=O)C(=O)OC.
What is the InChIKey of methyl 1-acetamido-2-ethoxy-4-oxocyclohex-2-ene-1-carboxylate?
The InChIKey is PRFVKGJCPZJVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5/c1-4-18-10-7-9(15)5-6-12(10,11(16)17-3)13-8(2)14/h7H,4-6H2,1-3H3,(H,13,14).
What are the key properties of methyl 1-acetamido-2-ethoxy-4-oxocyclohex-2-ene-1-carboxylate?
methyl 1-acetamido-2-ethoxy-4-oxocyclohex-2-ene-1-carboxylate has a molecular weight of 255.27 g/mol, XLogP of 0.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-acetamido-2-ethoxy-4-oxocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 101249721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).