tert-butyl 3-(4-oxopiperidin-1-yl)azetidine-1-carboxylate

C13H22N2O3 — CID 69094639

IUPACtert-butyl 3-(4-oxopiperidin-1-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N2CCC(=O)CC2)C1
InChIInChI=1S/C13H22N2O3/c1-13(2,3)18-12(17)15-8-10(9-15)14-6-4-11(16)5-7-14/h10H,4-9H2,1-3H3
InChIKeyKWMRZALVNKIDQT-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.27
Rot. Bonds1

About tert-butyl 3-(4-oxopiperidin-1-yl)azetidine-1-carboxylate

tert-butyl 3-(4-oxopiperidin-1-yl)azetidine-1-carboxylate (PubChem CID 69094639) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is tert-butyl 3-(4-oxopiperidin-1-yl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-oxopiperidin-1-yl)azetidine-1-carboxylate
PubChem CID69094639
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Nametert-butyl 3-(4-oxopiperidin-1-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N2CCC(=O)CC2)C1
InChIInChI=1S/C13H22N2O3/c1-13(2,3)18-12(17)15-8-10(9-15)14-6-4-11(16)5-7-14/h10H,4-9H2,1-3H3
InChIKeyKWMRZALVNKIDQT-UHFFFAOYSA-N
XLogP1.27
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-Butyl 4-oxopiperidine-1-carboxylate
CID 735900
tert-Butyl (2R)-2-methyl-4-oxopiperidine-1-carboxylate
CID 25110958
tert-butyl (2S)-2-methyl-4-oxopiperidine-1-carboxylate
CID 11401606
tert-Butyl 2-methyl-4-oxopiperidine-1-carboxylate
CID 12992764
Tert-butyl 3-(piperidin-1-YL)azetidine-1-carboxylate
CID 124203683
(3S)-1-[(tert-butoxy)carbonyl]-3-isocyanopiperidine
CID 98731895
Tert-butyl 4-[3-(aminomethyl)-3-methyl-2-oxoazetidin-1-yl]piperidine-1-carboxylate
CID 138039637
Tert-butyl 4-(3-oxobutyl)piperazine-1-carboxylate
CID 23081416
4-(2-Oxo-azetidin-1-yl)-piperidine-1-carboxylic acid tert-butyl ester
CID 58117103
tert-butyl N-[(3S)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-N-methylcarbamate
CID 95733731
tert-Butyl 3-(4-fluoro-1-piperidyl)azetidine-1-carboxylate
CID 59605431
tert-Butyl 3-(4,4-difluoro-1-piperidyl)azetidine-1-carboxylate
CID 59606161

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-oxopiperidin-1-yl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-oxopiperidin-1-yl)azetidine-1-carboxylate (CID 69094639) is tert-butyl 3-(4-oxopiperidin-1-yl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-oxopiperidin-1-yl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-oxopiperidin-1-yl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(N2CCC(=O)CC2)C1.
What is the InChIKey of tert-butyl 3-(4-oxopiperidin-1-yl)azetidine-1-carboxylate?
The InChIKey is KWMRZALVNKIDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-13(2,3)18-12(17)15-8-10(9-15)14-6-4-11(16)5-7-14/h10H,4-9H2,1-3H3.
What are the key properties of tert-butyl 3-(4-oxopiperidin-1-yl)azetidine-1-carboxylate?
tert-butyl 3-(4-oxopiperidin-1-yl)azetidine-1-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 1.27, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-oxopiperidin-1-yl)azetidine-1-carboxylate is sourced from PubChem (CID 69094639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).