tert-butyl 3,3-difluoro-4-(4-formylpyrazol-1-yl)piperidine-1-carboxylate

C14H19F2N3O3 — CID 155469899

IUPACtert-butyl 3,3-difluoro-4-(4-formylpyrazol-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(C=O)cn2)C(F)(F)C1
InChIInChI=1S/C14H19F2N3O3/c1-13(2,3)22-12(21)18-5-4-11(14(15,16)9-18)19-7-10(8-20)6-17-19/h6-8,11H,4-5,9H2,1-3H3
InChIKeyLOAGKHJHHZEUFQ-UHFFFAOYSA-N
MW315.32 g/mol
LogP2.51
Rot. Bonds2

About tert-butyl 3,3-difluoro-4-(4-formylpyrazol-1-yl)piperidine-1-carboxylate

tert-butyl 3,3-difluoro-4-(4-formylpyrazol-1-yl)piperidine-1-carboxylate (PubChem CID 155469899) has the molecular formula C14H19F2N3O3 and a molecular weight of 315.32 g/mol. Its IUPAC name is tert-butyl 3,3-difluoro-4-(4-formylpyrazol-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,3-difluoro-4-(4-formylpyrazol-1-yl)piperidine-1-carboxylate
PubChem CID155469899
Molecular FormulaC14H19F2N3O3
Molecular Weight315.32 g/mol
Exact Mass315.14
IUPAC Nametert-butyl 3,3-difluoro-4-(4-formylpyrazol-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(C=O)cn2)C(F)(F)C1
InChIInChI=1S/C14H19F2N3O3/c1-13(2,3)22-12(21)18-5-4-11(14(15,16)9-18)19-7-10(8-20)6-17-19/h6-8,11H,4-5,9H2,1-3H3
InChIKeyLOAGKHJHHZEUFQ-UHFFFAOYSA-N
XLogP2.51
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 52.51
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 3,3-difluoro-4-(4-formylpyrazol-1-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3,3-difluoro-4-(4-formylpyrazol-1-yl)piperidine-1-carboxylate (CID 155469899) is tert-butyl 3,3-difluoro-4-(4-formylpyrazol-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3,3-difluoro-4-(4-formylpyrazol-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3,3-difluoro-4-(4-formylpyrazol-1-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(C=O)cn2)C(F)(F)C1.
What is the InChIKey of tert-butyl 3,3-difluoro-4-(4-formylpyrazol-1-yl)piperidine-1-carboxylate?
The InChIKey is LOAGKHJHHZEUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N3O3/c1-13(2,3)22-12(21)18-5-4-11(14(15,16)9-18)19-7-10(8-20)6-17-19/h6-8,11H,4-5,9H2,1-3H3.
What are the key properties of tert-butyl 3,3-difluoro-4-(4-formylpyrazol-1-yl)piperidine-1-carboxylate?
tert-butyl 3,3-difluoro-4-(4-formylpyrazol-1-yl)piperidine-1-carboxylate has a molecular weight of 315.32 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-difluoro-4-(4-formylpyrazol-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 155469899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).