tert-butyl 4-(4-formylpyrazol-1-yl)-2,6-dimethylpiperidine-1-carboxylate

C16H25N3O3 — CID 139535518

IUPACtert-butyl 4-(4-formylpyrazol-1-yl)-2,6-dimethylpiperidine-1-carboxylate
SMILESCC1CC(n2cc(C=O)cn2)CC(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H25N3O3/c1-11-6-14(18-9-13(10-20)8-17-18)7-12(2)19(11)15(21)22-16(3,4)5/h8-12,14H,6-7H2,1-5H3
InChIKeyRIFFWUZABLZTKL-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.04
Rot. Bonds2

About tert-butyl 4-(4-formylpyrazol-1-yl)-2,6-dimethylpiperidine-1-carboxylate

tert-butyl 4-(4-formylpyrazol-1-yl)-2,6-dimethylpiperidine-1-carboxylate (PubChem CID 139535518) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is tert-butyl 4-(4-formylpyrazol-1-yl)-2,6-dimethylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-formylpyrazol-1-yl)-2,6-dimethylpiperidine-1-carboxylate
PubChem CID139535518
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Nametert-butyl 4-(4-formylpyrazol-1-yl)-2,6-dimethylpiperidine-1-carboxylate
SMILESCC1CC(n2cc(C=O)cn2)CC(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H25N3O3/c1-11-6-14(18-9-13(10-20)8-17-18)7-12(2)19(11)15(21)22-16(3,4)5/h8-12,14H,6-7H2,1-5H3
InChIKeyRIFFWUZABLZTKL-UHFFFAOYSA-N
XLogP3.04
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-formylpyrazol-1-yl)-2,6-dimethylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-formylpyrazol-1-yl)-2,6-dimethylpiperidine-1-carboxylate (CID 139535518) is tert-butyl 4-(4-formylpyrazol-1-yl)-2,6-dimethylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-formylpyrazol-1-yl)-2,6-dimethylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-formylpyrazol-1-yl)-2,6-dimethylpiperidine-1-carboxylate is CC1CC(n2cc(C=O)cn2)CC(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-(4-formylpyrazol-1-yl)-2,6-dimethylpiperidine-1-carboxylate?
The InChIKey is RIFFWUZABLZTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-11-6-14(18-9-13(10-20)8-17-18)7-12(2)19(11)15(21)22-16(3,4)5/h8-12,14H,6-7H2,1-5H3.
What are the key properties of tert-butyl 4-(4-formylpyrazol-1-yl)-2,6-dimethylpiperidine-1-carboxylate?
tert-butyl 4-(4-formylpyrazol-1-yl)-2,6-dimethylpiperidine-1-carboxylate has a molecular weight of 307.39 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-formylpyrazol-1-yl)-2,6-dimethylpiperidine-1-carboxylate is sourced from PubChem (CID 139535518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).