tert-butyl 4-(4-formylpyrazol-1-yl)-4-(hydroxymethyl)piperidine-1-carboxylate

C15H23N3O4 — CID 155194607

IUPACtert-butyl 4-(4-formylpyrazol-1-yl)-4-(hydroxymethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CO)(n2cc(C=O)cn2)CC1
InChIInChI=1S/C15H23N3O4/c1-14(2,3)22-13(21)17-6-4-15(11-20,5-7-17)18-9-12(10-19)8-16-18/h8-10,20H,4-7,11H2,1-3H3
InChIKeyRNCJMCKHJUMCES-UHFFFAOYSA-N
MW309.37 g/mol
LogP1.41
Rot. Bonds3

About tert-butyl 4-(4-formylpyrazol-1-yl)-4-(hydroxymethyl)piperidine-1-carboxylate

tert-butyl 4-(4-formylpyrazol-1-yl)-4-(hydroxymethyl)piperidine-1-carboxylate (PubChem CID 155194607) has the molecular formula C15H23N3O4 and a molecular weight of 309.37 g/mol. Its IUPAC name is tert-butyl 4-(4-formylpyrazol-1-yl)-4-(hydroxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-formylpyrazol-1-yl)-4-(hydroxymethyl)piperidine-1-carboxylate
PubChem CID155194607
Molecular FormulaC15H23N3O4
Molecular Weight309.37 g/mol
Exact Mass309.17
IUPAC Nametert-butyl 4-(4-formylpyrazol-1-yl)-4-(hydroxymethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CO)(n2cc(C=O)cn2)CC1
InChIInChI=1S/C15H23N3O4/c1-14(2,3)22-13(21)17-6-4-15(11-20,5-7-17)18-9-12(10-19)8-16-18/h8-10,20H,4-7,11H2,1-3H3
InChIKeyRNCJMCKHJUMCES-UHFFFAOYSA-N
XLogP1.41
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-4-(hydroxymethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-formylpyrazol-1-yl)-4-(hydroxymethyl)piperidine-1-carboxylate (CID 155194607) is tert-butyl 4-(4-formylpyrazol-1-yl)-4-(hydroxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-formylpyrazol-1-yl)-4-(hydroxymethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-formylpyrazol-1-yl)-4-(hydroxymethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CO)(n2cc(C=O)cn2)CC1.
What is the InChIKey of tert-butyl 4-(4-formylpyrazol-1-yl)-4-(hydroxymethyl)piperidine-1-carboxylate?
The InChIKey is RNCJMCKHJUMCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4/c1-14(2,3)22-13(21)17-6-4-15(11-20,5-7-17)18-9-12(10-19)8-16-18/h8-10,20H,4-7,11H2,1-3H3.
What are the key properties of tert-butyl 4-(4-formylpyrazol-1-yl)-4-(hydroxymethyl)piperidine-1-carboxylate?
tert-butyl 4-(4-formylpyrazol-1-yl)-4-(hydroxymethyl)piperidine-1-carboxylate has a molecular weight of 309.37 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-formylpyrazol-1-yl)-4-(hydroxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 155194607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).