tert-butyl 3-[(3E)-3-(4-hydroxypiperidin-3-ylidene)propyl]pyrazole-1-carboxylate

C16H25N3O3 — CID 69025652

IUPACtert-butyl 3-[(3E)-3-(4-hydroxypiperidin-3-ylidene)propyl]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc(CC/C=C2\CNCCC2O)n1
InChIInChI=1S/C16H25N3O3/c1-16(2,3)22-15(21)19-10-8-13(18-19)6-4-5-12-11-17-9-7-14(12)20/h5,8,10,14,17,20H,4,6-7,9,11H2,1-3H3/b12-5+
InChIKeyOTJYTMMWFLDSDZ-LFYBBSHMSA-N
MW307.39 g/mol
LogP1.88
Rot. Bonds3

About tert-butyl 3-[(3E)-3-(4-hydroxypiperidin-3-ylidene)propyl]pyrazole-1-carboxylate

tert-butyl 3-[(3E)-3-(4-hydroxypiperidin-3-ylidene)propyl]pyrazole-1-carboxylate (PubChem CID 69025652) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is tert-butyl 3-[(3E)-3-(4-hydroxypiperidin-3-ylidene)propyl]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3E)-3-(4-hydroxypiperidin-3-ylidene)propyl]pyrazole-1-carboxylate
PubChem CID69025652
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Nametert-butyl 3-[(3E)-3-(4-hydroxypiperidin-3-ylidene)propyl]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc(CC/C=C2\CNCCC2O)n1
InChIInChI=1S/C16H25N3O3/c1-16(2,3)22-15(21)19-10-8-13(18-19)6-4-5-12-11-17-9-7-14(12)20/h5,8,10,14,17,20H,4,6-7,9,11H2,1-3H3/b12-5+
InChIKeyOTJYTMMWFLDSDZ-LFYBBSHMSA-N
XLogP1.88
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3E)-3-(4-hydroxypiperidin-3-ylidene)propyl]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3E)-3-(4-hydroxypiperidin-3-ylidene)propyl]pyrazole-1-carboxylate (CID 69025652) is tert-butyl 3-[(3E)-3-(4-hydroxypiperidin-3-ylidene)propyl]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3E)-3-(4-hydroxypiperidin-3-ylidene)propyl]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3E)-3-(4-hydroxypiperidin-3-ylidene)propyl]pyrazole-1-carboxylate is CC(C)(C)OC(=O)n1ccc(CC/C=C2\CNCCC2O)n1.
What is the InChIKey of tert-butyl 3-[(3E)-3-(4-hydroxypiperidin-3-ylidene)propyl]pyrazole-1-carboxylate?
The InChIKey is OTJYTMMWFLDSDZ-LFYBBSHMSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-16(2,3)22-15(21)19-10-8-13(18-19)6-4-5-12-11-17-9-7-14(12)20/h5,8,10,14,17,20H,4,6-7,9,11H2,1-3H3/b12-5+.
What are the key properties of tert-butyl 3-[(3E)-3-(4-hydroxypiperidin-3-ylidene)propyl]pyrazole-1-carboxylate?
tert-butyl 3-[(3E)-3-(4-hydroxypiperidin-3-ylidene)propyl]pyrazole-1-carboxylate has a molecular weight of 307.39 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3E)-3-(4-hydroxypiperidin-3-ylidene)propyl]pyrazole-1-carboxylate is sourced from PubChem (CID 69025652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).