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

C14H21F2N3O2 — CID 164584625

IUPACtert-butyl 4,4-difluoro-3-(1-methylpyrazol-3-yl)piperidine-1-carboxylate
SMILESCn1ccc(C2CN(C(=O)OC(C)(C)C)CCC2(F)F)n1
InChIInChI=1S/C14H21F2N3O2/c1-13(2,3)21-12(20)19-8-6-14(15,16)10(9-19)11-5-7-18(4)17-11/h5,7,10H,6,8-9H2,1-4H3
InChIKeyRLUBULXGFDJJBZ-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.78
Rot. Bonds1

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

tert-butyl 4,4-difluoro-3-(1-methylpyrazol-3-yl)piperidine-1-carboxylate (PubChem CID 164584625) has the molecular formula C14H21F2N3O2 and a molecular weight of 301.34 g/mol. Its IUPAC name is tert-butyl 4,4-difluoro-3-(1-methylpyrazol-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4,4-difluoro-3-(1-methylpyrazol-3-yl)piperidine-1-carboxylate
PubChem CID164584625
Molecular FormulaC14H21F2N3O2
Molecular Weight301.34 g/mol
Exact Mass301.16
IUPAC Nametert-butyl 4,4-difluoro-3-(1-methylpyrazol-3-yl)piperidine-1-carboxylate
SMILESCn1ccc(C2CN(C(=O)OC(C)(C)C)CCC2(F)F)n1
InChIInChI=1S/C14H21F2N3O2/c1-13(2,3)21-12(20)19-8-6-14(15,16)10(9-19)11-5-7-18(4)17-11/h5,7,10H,6,8-9H2,1-4H3
InChIKeyRLUBULXGFDJJBZ-UHFFFAOYSA-N
XLogP2.78
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,4-difluoro-3-(1-methylpyrazol-3-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4,4-difluoro-3-(1-methylpyrazol-3-yl)piperidine-1-carboxylate (CID 164584625) is tert-butyl 4,4-difluoro-3-(1-methylpyrazol-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4,4-difluoro-3-(1-methylpyrazol-3-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4,4-difluoro-3-(1-methylpyrazol-3-yl)piperidine-1-carboxylate is Cn1ccc(C2CN(C(=O)OC(C)(C)C)CCC2(F)F)n1.
What is the InChIKey of tert-butyl 4,4-difluoro-3-(1-methylpyrazol-3-yl)piperidine-1-carboxylate?
The InChIKey is RLUBULXGFDJJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2N3O2/c1-13(2,3)21-12(20)19-8-6-14(15,16)10(9-19)11-5-7-18(4)17-11/h5,7,10H,6,8-9H2,1-4H3.
What are the key properties of tert-butyl 4,4-difluoro-3-(1-methylpyrazol-3-yl)piperidine-1-carboxylate?
tert-butyl 4,4-difluoro-3-(1-methylpyrazol-3-yl)piperidine-1-carboxylate has a molecular weight of 301.34 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,4-difluoro-3-(1-methylpyrazol-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 164584625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).