tert-butyl 3-(1-methylpyrazol-4-yl)-4-oxopiperidine-1-carboxylate

C14H21N3O3 — CID 166561621

IUPACtert-butyl 3-(1-methylpyrazol-4-yl)-4-oxopiperidine-1-carboxylate
SMILESCn1cc(C2CN(C(=O)OC(C)(C)C)CCC2=O)cn1
InChIInChI=1S/C14H21N3O3/c1-14(2,3)20-13(19)17-6-5-12(18)11(9-17)10-7-15-16(4)8-10/h7-8,11H,5-6,9H2,1-4H3
InChIKeyYQMMBOBEMOZEPF-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.71
Rot. Bonds1

About tert-butyl 3-(1-methylpyrazol-4-yl)-4-oxopiperidine-1-carboxylate

tert-butyl 3-(1-methylpyrazol-4-yl)-4-oxopiperidine-1-carboxylate (PubChem CID 166561621) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is tert-butyl 3-(1-methylpyrazol-4-yl)-4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1-methylpyrazol-4-yl)-4-oxopiperidine-1-carboxylate
PubChem CID166561621
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Nametert-butyl 3-(1-methylpyrazol-4-yl)-4-oxopiperidine-1-carboxylate
SMILESCn1cc(C2CN(C(=O)OC(C)(C)C)CCC2=O)cn1
InChIInChI=1S/C14H21N3O3/c1-14(2,3)20-13(19)17-6-5-12(18)11(9-17)10-7-15-16(4)8-10/h7-8,11H,5-6,9H2,1-4H3
InChIKeyYQMMBOBEMOZEPF-UHFFFAOYSA-N
XLogP1.71
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-(1-cyclopropylpyrazol-4-yl)-4-oxopiperidine-1-carboxylate
CID 168887673
tert-butyl 3-[5-(dimethoxymethyl)-3-pyridinyl]-4-oxopiperidine-1-carboxylate
CID 164734743
tert-butyl 3-(3-fluoro-5-methylphenyl)-4-oxopiperidine-1-carboxylate
CID 90477201
tert-butyl 4-oxo-3-trimethylsilylpiperidine-1-carboxylate
CID 146158103
1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(1-methylpyrazol-4-yl)piperidine-1,3-dicarboxylate
CID 158458084
tert-butyl (3R)-3-methoxy-4-oxopiperidine-1-carboxylate
CID 86318470
tert-butyl 3-(4-hydroxy-2-methylphenyl)-4-oxopiperidine-1-carboxylate
CID 66724451
tert-butyl 3-(4-nitropyrazol-1-yl)-4-oxopiperidine-1-carboxylate
CID 118288827
tert-butyl 3-[(2,6-dimethyl-4-pyridinyl)methyl]-4-oxopiperidine-1-carboxylate
CID 146286050
tert-butyl 3-(2-hydroxy-2-methylpropyl)-4-oxopiperidine-1-carboxylate
CID 114451413
tert-butyl (3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxopiperidine-1-carboxylate
CID 67334474
tert-butyl 4-oxo-3-propylpiperidine-1-carboxylate
CID 57376569

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1-methylpyrazol-4-yl)-4-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(1-methylpyrazol-4-yl)-4-oxopiperidine-1-carboxylate (CID 166561621) is tert-butyl 3-(1-methylpyrazol-4-yl)-4-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(1-methylpyrazol-4-yl)-4-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(1-methylpyrazol-4-yl)-4-oxopiperidine-1-carboxylate is Cn1cc(C2CN(C(=O)OC(C)(C)C)CCC2=O)cn1.
What is the InChIKey of tert-butyl 3-(1-methylpyrazol-4-yl)-4-oxopiperidine-1-carboxylate?
The InChIKey is YQMMBOBEMOZEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-14(2,3)20-13(19)17-6-5-12(18)11(9-17)10-7-15-16(4)8-10/h7-8,11H,5-6,9H2,1-4H3.
What are the key properties of tert-butyl 3-(1-methylpyrazol-4-yl)-4-oxopiperidine-1-carboxylate?
tert-butyl 3-(1-methylpyrazol-4-yl)-4-oxopiperidine-1-carboxylate has a molecular weight of 279.34 g/mol, XLogP of 1.71, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1-methylpyrazol-4-yl)-4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 166561621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).