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

C14H21N3O3 — CID 86810415

IUPACtert-butyl 4-(4-formylpyrazol-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(C=O)cn2)CC1
InChIInChI=1S/C14H21N3O3/c1-14(2,3)20-13(19)16-6-4-12(5-7-16)17-9-11(10-18)8-15-17/h8-10,12H,4-7H2,1-3H3
InChIKeyDSBDTGZARKKWJQ-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.27
Rot. Bonds2

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

tert-butyl 4-(4-formylpyrazol-1-yl)piperidine-1-carboxylate (PubChem CID 86810415) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is tert-butyl 4-(4-formylpyrazol-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-formylpyrazol-1-yl)piperidine-1-carboxylate
PubChem CID86810415
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Nametert-butyl 4-(4-formylpyrazol-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(C=O)cn2)CC1
InChIInChI=1S/C14H21N3O3/c1-14(2,3)20-13(19)16-6-4-12(5-7-16)17-9-11(10-18)8-15-17/h8-10,12H,4-7H2,1-3H3
InChIKeyDSBDTGZARKKWJQ-UHFFFAOYSA-N
XLogP2.27
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.27
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)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-formylpyrazol-1-yl)piperidine-1-carboxylate (CID 86810415) is tert-butyl 4-(4-formylpyrazol-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-formylpyrazol-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-formylpyrazol-1-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(C=O)cn2)CC1.
What is the InChIKey of tert-butyl 4-(4-formylpyrazol-1-yl)piperidine-1-carboxylate?
The InChIKey is DSBDTGZARKKWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-14(2,3)20-13(19)16-6-4-12(5-7-16)17-9-11(10-18)8-15-17/h8-10,12H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-(4-formylpyrazol-1-yl)piperidine-1-carboxylate?
tert-butyl 4-(4-formylpyrazol-1-yl)piperidine-1-carboxylate has a molecular weight of 279.34 g/mol, XLogP of 2.27, 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)piperidine-1-carboxylate is sourced from PubChem (CID 86810415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).