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

C16H23F2N3O2 — CID 168887698

IUPACtert-butyl 3-(1-cyclopropylpyrazol-4-yl)-4,4-difluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(F)C(c2cnn(C3CC3)c2)C1
InChIInChI=1S/C16H23F2N3O2/c1-15(2,3)23-14(22)20-7-6-16(17,18)13(10-20)11-8-19-21(9-11)12-4-5-12/h8-9,12-13H,4-7,10H2,1-3H3
InChIKeyUVNIKCHXTMNYFQ-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.58
Rot. Bonds2

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

tert-butyl 3-(1-cyclopropylpyrazol-4-yl)-4,4-difluoropiperidine-1-carboxylate (PubChem CID 168887698) has the molecular formula C16H23F2N3O2 and a molecular weight of 327.38 g/mol. Its IUPAC name is tert-butyl 3-(1-cyclopropylpyrazol-4-yl)-4,4-difluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1-cyclopropylpyrazol-4-yl)-4,4-difluoropiperidine-1-carboxylate
PubChem CID168887698
Molecular FormulaC16H23F2N3O2
Molecular Weight327.38 g/mol
Exact Mass327.18
IUPAC Nametert-butyl 3-(1-cyclopropylpyrazol-4-yl)-4,4-difluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(F)C(c2cnn(C3CC3)c2)C1
InChIInChI=1S/C16H23F2N3O2/c1-15(2,3)23-14(22)20-7-6-16(17,18)13(10-20)11-8-19-21(9-11)12-4-5-12/h8-9,12-13H,4-7,10H2,1-3H3
InChIKeyUVNIKCHXTMNYFQ-UHFFFAOYSA-N
XLogP3.58
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1-cyclopropylpyrazol-4-yl)-4,4-difluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(1-cyclopropylpyrazol-4-yl)-4,4-difluoropiperidine-1-carboxylate (CID 168887698) is tert-butyl 3-(1-cyclopropylpyrazol-4-yl)-4,4-difluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(1-cyclopropylpyrazol-4-yl)-4,4-difluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(1-cyclopropylpyrazol-4-yl)-4,4-difluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)(F)C(c2cnn(C3CC3)c2)C1.
What is the InChIKey of tert-butyl 3-(1-cyclopropylpyrazol-4-yl)-4,4-difluoropiperidine-1-carboxylate?
The InChIKey is UVNIKCHXTMNYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2N3O2/c1-15(2,3)23-14(22)20-7-6-16(17,18)13(10-20)11-8-19-21(9-11)12-4-5-12/h8-9,12-13H,4-7,10H2,1-3H3.
What are the key properties of tert-butyl 3-(1-cyclopropylpyrazol-4-yl)-4,4-difluoropiperidine-1-carboxylate?
tert-butyl 3-(1-cyclopropylpyrazol-4-yl)-4,4-difluoropiperidine-1-carboxylate has a molecular weight of 327.38 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1-cyclopropylpyrazol-4-yl)-4,4-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 168887698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).