tert-butyl 4-(4-ethoxycarbonylpyrazol-1-yl)-3,3-difluoropiperidine-1-carboxylate

C16H23F2N3O4 — CID 155194587

IUPACtert-butyl 4-(4-ethoxycarbonylpyrazol-1-yl)-3,3-difluoropiperidine-1-carboxylate
SMILESCCOC(=O)c1cnn(C2CCN(C(=O)OC(C)(C)C)CC2(F)F)c1
InChIInChI=1S/C16H23F2N3O4/c1-5-24-13(22)11-8-19-21(9-11)12-6-7-20(10-16(12,17)18)14(23)25-15(2,3)4/h8-9,12H,5-7,10H2,1-4H3
InChIKeyBXPIIEQKCPZVTM-UHFFFAOYSA-N
MW359.37 g/mol
LogP2.88
Rot. Bonds3

About tert-butyl 4-(4-ethoxycarbonylpyrazol-1-yl)-3,3-difluoropiperidine-1-carboxylate

tert-butyl 4-(4-ethoxycarbonylpyrazol-1-yl)-3,3-difluoropiperidine-1-carboxylate (PubChem CID 155194587) has the molecular formula C16H23F2N3O4 and a molecular weight of 359.37 g/mol. Its IUPAC name is tert-butyl 4-(4-ethoxycarbonylpyrazol-1-yl)-3,3-difluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-ethoxycarbonylpyrazol-1-yl)-3,3-difluoropiperidine-1-carboxylate
PubChem CID155194587
Molecular FormulaC16H23F2N3O4
Molecular Weight359.37 g/mol
Exact Mass359.17
IUPAC Nametert-butyl 4-(4-ethoxycarbonylpyrazol-1-yl)-3,3-difluoropiperidine-1-carboxylate
SMILESCCOC(=O)c1cnn(C2CCN(C(=O)OC(C)(C)C)CC2(F)F)c1
InChIInChI=1S/C16H23F2N3O4/c1-5-24-13(22)11-8-19-21(9-11)12-6-7-20(10-16(12,17)18)14(23)25-15(2,3)4/h8-9,12H,5-7,10H2,1-4H3
InChIKeyBXPIIEQKCPZVTM-UHFFFAOYSA-N
XLogP2.88
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.37
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-ethoxycarbonylpyrazol-1-yl)-3,3-difluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-ethoxycarbonylpyrazol-1-yl)-3,3-difluoropiperidine-1-carboxylate (CID 155194587) is tert-butyl 4-(4-ethoxycarbonylpyrazol-1-yl)-3,3-difluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-ethoxycarbonylpyrazol-1-yl)-3,3-difluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-ethoxycarbonylpyrazol-1-yl)-3,3-difluoropiperidine-1-carboxylate is CCOC(=O)c1cnn(C2CCN(C(=O)OC(C)(C)C)CC2(F)F)c1.
What is the InChIKey of tert-butyl 4-(4-ethoxycarbonylpyrazol-1-yl)-3,3-difluoropiperidine-1-carboxylate?
The InChIKey is BXPIIEQKCPZVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2N3O4/c1-5-24-13(22)11-8-19-21(9-11)12-6-7-20(10-16(12,17)18)14(23)25-15(2,3)4/h8-9,12H,5-7,10H2,1-4H3.
What are the key properties of tert-butyl 4-(4-ethoxycarbonylpyrazol-1-yl)-3,3-difluoropiperidine-1-carboxylate?
tert-butyl 4-(4-ethoxycarbonylpyrazol-1-yl)-3,3-difluoropiperidine-1-carboxylate has a molecular weight of 359.37 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-ethoxycarbonylpyrazol-1-yl)-3,3-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 155194587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).