methyl 1-acetyl-4-oxopiperidine-3-carboxylate

C9H13NO4 — CID 14143329

IUPACmethyl 1-acetyl-4-oxopiperidine-3-carboxylate
SMILESCOC(=O)C1CN(C(C)=O)CCC1=O
InChIInChI=1S/C9H13NO4/c1-6(11)10-4-3-8(12)7(5-10)9(13)14-2/h7H,3-5H2,1-2H3
InChIKeySIAOHJSZJXTQGK-UHFFFAOYSA-N
MW199.21 g/mol
LogP-0.40
Rot. Bonds1

About methyl 1-acetyl-4-oxopiperidine-3-carboxylate

methyl 1-acetyl-4-oxopiperidine-3-carboxylate (PubChem CID 14143329) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is methyl 1-acetyl-4-oxopiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-acetyl-4-oxopiperidine-3-carboxylate
PubChem CID14143329
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Namemethyl 1-acetyl-4-oxopiperidine-3-carboxylate
SMILESCOC(=O)C1CN(C(C)=O)CCC1=O
InChIInChI=1S/C9H13NO4/c1-6(11)10-4-3-8(12)7(5-10)9(13)14-2/h7H,3-5H2,1-2H3
InChIKeySIAOHJSZJXTQGK-UHFFFAOYSA-N
XLogP-0.40
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-acetyl-4-oxopiperidine-3-carboxylate?
The IUPAC name of methyl 1-acetyl-4-oxopiperidine-3-carboxylate (CID 14143329) is methyl 1-acetyl-4-oxopiperidine-3-carboxylate.
What is the SMILES notation for methyl 1-acetyl-4-oxopiperidine-3-carboxylate?
The canonical SMILES for methyl 1-acetyl-4-oxopiperidine-3-carboxylate is COC(=O)C1CN(C(C)=O)CCC1=O.
What is the InChIKey of methyl 1-acetyl-4-oxopiperidine-3-carboxylate?
The InChIKey is SIAOHJSZJXTQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c1-6(11)10-4-3-8(12)7(5-10)9(13)14-2/h7H,3-5H2,1-2H3.
What are the key properties of methyl 1-acetyl-4-oxopiperidine-3-carboxylate?
methyl 1-acetyl-4-oxopiperidine-3-carboxylate has a molecular weight of 199.21 g/mol, XLogP of -0.40, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-acetyl-4-oxopiperidine-3-carboxylate is sourced from PubChem (CID 14143329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).