butyl 1-acetyl-4-oxopiperidine-3-carboxylate

C12H19NO4 — CID 15529904

IUPACbutyl 1-acetyl-4-oxopiperidine-3-carboxylate
SMILESCCCCOC(=O)C1CN(C(C)=O)CCC1=O
InChIInChI=1S/C12H19NO4/c1-3-4-7-17-12(16)10-8-13(9(2)14)6-5-11(10)15/h10H,3-8H2,1-2H3
InChIKeyYIFSPHFTJNZHBV-UHFFFAOYSA-N
MW241.29 g/mol
LogP0.77
Rot. Bonds4

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

butyl 1-acetyl-4-oxopiperidine-3-carboxylate (PubChem CID 15529904) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is butyl 1-acetyl-4-oxopiperidine-3-carboxylate.

Molecular Properties

Compound Namebutyl 1-acetyl-4-oxopiperidine-3-carboxylate
PubChem CID15529904
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Namebutyl 1-acetyl-4-oxopiperidine-3-carboxylate
SMILESCCCCOC(=O)C1CN(C(C)=O)CCC1=O
InChIInChI=1S/C12H19NO4/c1-3-4-7-17-12(16)10-8-13(9(2)14)6-5-11(10)15/h10H,3-8H2,1-2H3
InChIKeyYIFSPHFTJNZHBV-UHFFFAOYSA-N
XLogP0.77
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-acetyl-4-oxopiperidine-3-carboxylate
CID 14143329
butyl 1-acetylpiperidine-4-carboxylate
CID 112724765
butyl 4-oxopiperidine-3-carboxylate
CID 139747307
CID 88566510
CID 88566510
ethyl 1-methyl-4-oxopiperidine-3-carboxylate chloride
CID 53313902
butyl 4-acetyl-2-ethylpiperazine-1-carboxylate
CID 134363066
butyl 2-(3-ethyl-4-oxopiperidin-1-yl)acetate
CID 114508947
ethyl 1-tert-butyl-4-oxopiperidine-3-carboxylate
CID 13216310
1-acetyl-4-oxoazepane-3-carboxylic acid
CID 133057680
3-acetyl-1-butylpiperidin-4-one
CID 162240163
1-O-tert-butyl 3-O-ethyl 5-(dimethylaminomethylidene)-4-oxopiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-ethyl 4-oxopiperidine-1,3-dicarboxylate;methane
CID 159161794
3-O-methyl 1-O-prop-1-en-2-yl 4-oxopiperidine-1,3-dicarboxylate
CID 89026437

Frequently Asked Questions

What is the IUPAC name of butyl 1-acetyl-4-oxopiperidine-3-carboxylate?
The IUPAC name of butyl 1-acetyl-4-oxopiperidine-3-carboxylate (CID 15529904) is butyl 1-acetyl-4-oxopiperidine-3-carboxylate.
What is the SMILES notation for butyl 1-acetyl-4-oxopiperidine-3-carboxylate?
The canonical SMILES for butyl 1-acetyl-4-oxopiperidine-3-carboxylate is CCCCOC(=O)C1CN(C(C)=O)CCC1=O.
What is the InChIKey of butyl 1-acetyl-4-oxopiperidine-3-carboxylate?
The InChIKey is YIFSPHFTJNZHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-3-4-7-17-12(16)10-8-13(9(2)14)6-5-11(10)15/h10H,3-8H2,1-2H3.
What are the key properties of butyl 1-acetyl-4-oxopiperidine-3-carboxylate?
butyl 1-acetyl-4-oxopiperidine-3-carboxylate has a molecular weight of 241.29 g/mol, XLogP of 0.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-acetyl-4-oxopiperidine-3-carboxylate is sourced from PubChem (CID 15529904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).