methyl 1-acetyl-3-oxopiperidine-2-carboxylate

C9H13NO4 — CID 82397953

IUPACmethyl 1-acetyl-3-oxopiperidine-2-carboxylate
SMILESCOC(=O)C1C(=O)CCCN1C(C)=O
InChIInChI=1S/C9H13NO4/c1-6(11)10-5-3-4-7(12)8(10)9(13)14-2/h8H,3-5H2,1-2H3
InChIKeyDXMQCKOVBXMHDA-UHFFFAOYSA-N
MW199.21 g/mol
LogP-0.26
Rot. Bonds1

About methyl 1-acetyl-3-oxopiperidine-2-carboxylate

methyl 1-acetyl-3-oxopiperidine-2-carboxylate (PubChem CID 82397953) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is methyl 1-acetyl-3-oxopiperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-acetyl-3-oxopiperidine-2-carboxylate
PubChem CID82397953
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Namemethyl 1-acetyl-3-oxopiperidine-2-carboxylate
SMILESCOC(=O)C1C(=O)CCCN1C(C)=O
InChIInChI=1S/C9H13NO4/c1-6(11)10-5-3-4-7(12)8(10)9(13)14-2/h8H,3-5H2,1-2H3
InChIKeyDXMQCKOVBXMHDA-UHFFFAOYSA-N
XLogP-0.26
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 ≤ 5-0.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 1-acetyl-3-oxopiperidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2R)-1-acetyl-3-sulfanylidenepyrrolidine-2-carboxylate
CID 18713607
(3aR,7aS)-1-acetyl-3,3a,4,5,6,7a-hexahydro-2H-indol-7-one
CID 99907734
methyl (2S,3aS,7aS)-1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 132942864
(2S)-1-acetyl-2-methoxycarbonylpiperidine-3-carboxylic acid
CID 58298372
methyl (3aS,7aR)-7-oxo-3,3a,4,5,6,7a-hexahydro-2H-indole-1-carboxylate
CID 124636672
methyl 1-acetyl-4-oxopiperidine-3-carboxylate
CID 14143329
methyl 2-tert-butyl-6-oxocyclohexane-1-carboxylate
CID 15934054
1-(2,6-dimethoxypiperidin-1-yl)ethanone
CID 21322863
methyl (2R,3S)-1-acetyl-3-fluoropyrrolidine-2-carboxylate
CID 102153578
methyl (2R,3R)-1-acetyl-3-fluoropyrrolidine-2-carboxylate
CID 102153577
ethane;1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanone
CID 143652915
1-O-tert-butyl 2-O-methyl 3-propylidenepiperidine-1,2-dicarboxylate
CID 69361478

Frequently Asked Questions

What is the IUPAC name of methyl 1-acetyl-3-oxopiperidine-2-carboxylate?
The IUPAC name of methyl 1-acetyl-3-oxopiperidine-2-carboxylate (CID 82397953) is methyl 1-acetyl-3-oxopiperidine-2-carboxylate.
What is the SMILES notation for methyl 1-acetyl-3-oxopiperidine-2-carboxylate?
The canonical SMILES for methyl 1-acetyl-3-oxopiperidine-2-carboxylate is COC(=O)C1C(=O)CCCN1C(C)=O.
What is the InChIKey of methyl 1-acetyl-3-oxopiperidine-2-carboxylate?
The InChIKey is DXMQCKOVBXMHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c1-6(11)10-5-3-4-7(12)8(10)9(13)14-2/h8H,3-5H2,1-2H3.
What are the key properties of methyl 1-acetyl-3-oxopiperidine-2-carboxylate?
methyl 1-acetyl-3-oxopiperidine-2-carboxylate has a molecular weight of 199.21 g/mol, XLogP of -0.26, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-acetyl-3-oxopiperidine-2-carboxylate is sourced from PubChem (CID 82397953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).