ethyl 3-formyl-3-(3-oxobutyl)piperidine-1-carboxylate

C13H21NO4 — CID 11299809

IUPACethyl 3-formyl-3-(3-oxobutyl)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCCC(C=O)(CCC(C)=O)C1
InChIInChI=1S/C13H21NO4/c1-3-18-12(17)14-8-4-6-13(9-14,10-15)7-5-11(2)16/h10H,3-9H2,1-2H3
InChIKeyUAMQZRDASMCXPE-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.79
Rot. Bonds5

About ethyl 3-formyl-3-(3-oxobutyl)piperidine-1-carboxylate

ethyl 3-formyl-3-(3-oxobutyl)piperidine-1-carboxylate (PubChem CID 11299809) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is ethyl 3-formyl-3-(3-oxobutyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-formyl-3-(3-oxobutyl)piperidine-1-carboxylate
PubChem CID11299809
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Nameethyl 3-formyl-3-(3-oxobutyl)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCCC(C=O)(CCC(C)=O)C1
InChIInChI=1S/C13H21NO4/c1-3-18-12(17)14-8-4-6-13(9-14,10-15)7-5-11(2)16/h10H,3-9H2,1-2H3
InChIKeyUAMQZRDASMCXPE-UHFFFAOYSA-N
XLogP1.79
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethyl 3,3-difluoropiperidine-1-carboxylate
CID 118335614
ethyl 3-bromo-3-iodopiperidine-1-carboxylate
CID 102589424
ethyl azetidine-1-carboxylate
CID 14088501
ethyl azacycloundecane-1-carboxylate
CID 67670496
ethyl pyrrolidine-1-carboxylate;methanol
CID 153400940
ethyl 4-hydroxy-4-methylazepane-1-carboxylate
CID 107406895
ethyl 4-methyl-4-propylazepane-1-carboxylate
CID 146751878
(2-propylcyclopropyl) 3-formyl-3-propylpyrrolidine-1-carboxylate
CID 163524014
ethyl 3-(1-ethoxycarbonyl-3-hydroxyazetidin-3-yl)-3-hydroxyazetidine-1-carboxylate
CID 10902282
tert-butyl (3S)-3-(ethoxymethyl)-3-formylpyrrolidine-1-carboxylate
CID 135329993
tert-butyl (3R)-3-(ethoxymethyl)-3-formylpyrrolidine-1-carboxylate
CID 140909090
tert-butyl (3R)-3-(3-ethoxy-3-oxopropyl)-3-fluoropiperidine-1-carboxylate
CID 126739379

Frequently Asked Questions

What is the IUPAC name of ethyl 3-formyl-3-(3-oxobutyl)piperidine-1-carboxylate?
The IUPAC name of ethyl 3-formyl-3-(3-oxobutyl)piperidine-1-carboxylate (CID 11299809) is ethyl 3-formyl-3-(3-oxobutyl)piperidine-1-carboxylate.
What is the SMILES notation for ethyl 3-formyl-3-(3-oxobutyl)piperidine-1-carboxylate?
The canonical SMILES for ethyl 3-formyl-3-(3-oxobutyl)piperidine-1-carboxylate is CCOC(=O)N1CCCC(C=O)(CCC(C)=O)C1.
What is the InChIKey of ethyl 3-formyl-3-(3-oxobutyl)piperidine-1-carboxylate?
The InChIKey is UAMQZRDASMCXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-3-18-12(17)14-8-4-6-13(9-14,10-15)7-5-11(2)16/h10H,3-9H2,1-2H3.
What are the key properties of ethyl 3-formyl-3-(3-oxobutyl)piperidine-1-carboxylate?
ethyl 3-formyl-3-(3-oxobutyl)piperidine-1-carboxylate has a molecular weight of 255.31 g/mol, XLogP of 1.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-formyl-3-(3-oxobutyl)piperidine-1-carboxylate is sourced from PubChem (CID 11299809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).