ethyl 1-tert-butyl-4-oxopiperidine-3-carboxylate

C12H21NO3 — CID 13216310

IUPACethyl 1-tert-butyl-4-oxopiperidine-3-carboxylate
SMILESCCOC(=O)C1CN(C(C)(C)C)CCC1=O
InChIInChI=1S/C12H21NO3/c1-5-16-11(15)9-8-13(12(2,3)4)7-6-10(9)14/h9H,5-8H2,1-4H3
InChIKeyUZIWYPUIOKOJKX-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.24
Rot. Bonds2

About ethyl 1-tert-butyl-4-oxopiperidine-3-carboxylate

ethyl 1-tert-butyl-4-oxopiperidine-3-carboxylate (PubChem CID 13216310) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is ethyl 1-tert-butyl-4-oxopiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-tert-butyl-4-oxopiperidine-3-carboxylate
PubChem CID13216310
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nameethyl 1-tert-butyl-4-oxopiperidine-3-carboxylate
SMILESCCOC(=O)C1CN(C(C)(C)C)CCC1=O
InChIInChI=1S/C12H21NO3/c1-5-16-11(15)9-8-13(12(2,3)4)7-6-10(9)14/h9H,5-8H2,1-4H3
InChIKeyUZIWYPUIOKOJKX-UHFFFAOYSA-N
XLogP1.24
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.24
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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Related Compounds

ethyl 1-methyl-4-oxopiperidine-3-carboxylate chloride
CID 53313902
1-tert-butyl-N-ethyl-4-oxopiperidine-3-carboxamide
CID 58601017
ethyl (3R)-4-oxo-1-propylpiperidine-3-carboxylate
CID 124528364
ethyl 1-tert-butyl-2,4-dioxopiperidine-3-carboxylate
CID 154637444
1-O-tert-butyl 5-O-ethyl 4-oxoazocane-1,5-dicarboxylate
CID 68944944
1-O-tert-butyl 4-O-ethyl 5-oxoazocane-1,4-dicarboxylate
CID 68939776
ethyl 2,4-dioxocyclohexane-1-carboxylate
CID 14961841
diethyl 3-oxopyrrolidine-1,2-dicarboxylate
CID 15618374
ethyl 1-(2,2-dimethylpropyl)-2,4-dioxopiperidine-3-carboxylate
CID 154637383
ethyl 2,3-dioxocyclopentane-1-carboxylate
CID 130026867
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
1-O-tert-butyl 3-O-ethyl 6-acetyl-4-oxopiperidine-1,3-dicarboxylate
CID 121442861

Frequently Asked Questions

What is the IUPAC name of ethyl 1-tert-butyl-4-oxopiperidine-3-carboxylate?
The IUPAC name of ethyl 1-tert-butyl-4-oxopiperidine-3-carboxylate (CID 13216310) is ethyl 1-tert-butyl-4-oxopiperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-tert-butyl-4-oxopiperidine-3-carboxylate?
The canonical SMILES for ethyl 1-tert-butyl-4-oxopiperidine-3-carboxylate is CCOC(=O)C1CN(C(C)(C)C)CCC1=O.
What is the InChIKey of ethyl 1-tert-butyl-4-oxopiperidine-3-carboxylate?
The InChIKey is UZIWYPUIOKOJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-5-16-11(15)9-8-13(12(2,3)4)7-6-10(9)14/h9H,5-8H2,1-4H3.
What are the key properties of ethyl 1-tert-butyl-4-oxopiperidine-3-carboxylate?
ethyl 1-tert-butyl-4-oxopiperidine-3-carboxylate has a molecular weight of 227.30 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-tert-butyl-4-oxopiperidine-3-carboxylate is sourced from PubChem (CID 13216310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).