butan-2-one;methyl 4-oxopiperidine-3-carboxylate

C11H19NO4 — CID 142505311

IUPACbutan-2-one;methyl 4-oxopiperidine-3-carboxylate
SMILESCCC(C)=O.COC(=O)C1CNCCC1=O
InChIInChI=1S/C7H11NO3.C4H8O/c1-11-7(10)5-4-8-3-2-6(5)9;1-3-4(2)5/h5,8H,2-4H2,1H3;3H2,1-2H3
InChIKeyNFRCWMCMXWOEDJ-UHFFFAOYSA-N
MW229.28 g/mol
LogP0.32
Rot. Bonds2

About butan-2-one;methyl 4-oxopiperidine-3-carboxylate

butan-2-one;methyl 4-oxopiperidine-3-carboxylate (PubChem CID 142505311) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is butan-2-one;methyl 4-oxopiperidine-3-carboxylate.

Molecular Properties

Compound Namebutan-2-one;methyl 4-oxopiperidine-3-carboxylate
PubChem CID142505311
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Namebutan-2-one;methyl 4-oxopiperidine-3-carboxylate
SMILESCCC(C)=O.COC(=O)C1CNCCC1=O
InChIInChI=1S/C7H11NO3.C4H8O/c1-11-7(10)5-4-8-3-2-6(5)9;1-3-4(2)5/h5,8H,2-4H2,1H3;3H2,1-2H3
InChIKeyNFRCWMCMXWOEDJ-UHFFFAOYSA-N
XLogP0.32
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butan-2-one;methyl 4-oxopiperidine-3-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 (3S)-4-oxopiperidine-3-carboxylate
CID 7005146
butyl 4-oxopiperidine-3-carboxylate
CID 139747307
ethyl (3R)-4-oxoazepane-3-carboxylate
CID 34178972
ethyl 4-oxoazepane-3-carboxylate;hydrochloride
CID 22386148
methyl (3R)-1-ethyl-4-oxopiperidine-3-carboxylate
CID 42013947
methyl (5S)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxylate
CID 71768206
1-O-ethyl 4-O-methyl 5-oxocyclononane-1,4-dicarboxylate
CID 134924838
methyl 6,6-dimethyl-4-oxopiperidine-3-carboxylate;hydrochloride
CID 169448857
methyl 1-acetyl-4-oxopiperidine-3-carboxylate
CID 14143329
methyl 5-hydroxy-2-oxocyclohexane-1-carboxylate
CID 71336959
dimethyl 4,6-dioxocyclohexane-1,3-dicarboxylate
CID 142217658
3-methoxypiperidin-4-one
CID 53407785

Frequently Asked Questions

What is the IUPAC name of butan-2-one;methyl 4-oxopiperidine-3-carboxylate?
The IUPAC name of butan-2-one;methyl 4-oxopiperidine-3-carboxylate (CID 142505311) is butan-2-one;methyl 4-oxopiperidine-3-carboxylate.
What is the SMILES notation for butan-2-one;methyl 4-oxopiperidine-3-carboxylate?
The canonical SMILES for butan-2-one;methyl 4-oxopiperidine-3-carboxylate is CCC(C)=O.COC(=O)C1CNCCC1=O.
What is the InChIKey of butan-2-one;methyl 4-oxopiperidine-3-carboxylate?
The InChIKey is NFRCWMCMXWOEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3.C4H8O/c1-11-7(10)5-4-8-3-2-6(5)9;1-3-4(2)5/h5,8H,2-4H2,1H3;3H2,1-2H3.
What are the key properties of butan-2-one;methyl 4-oxopiperidine-3-carboxylate?
butan-2-one;methyl 4-oxopiperidine-3-carboxylate has a molecular weight of 229.28 g/mol, XLogP of 0.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-one;methyl 4-oxopiperidine-3-carboxylate is sourced from PubChem (CID 142505311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).