tert-butyl 4-[(3-cyanopyrazol-1-yl)methyl]-4-fluoropiperidine-1-carboxylate

C15H21FN4O2 — CID 163385817

IUPACtert-butyl 4-[(3-cyanopyrazol-1-yl)methyl]-4-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(Cn2ccc(C#N)n2)CC1
InChIInChI=1S/C15H21FN4O2/c1-14(2,3)22-13(21)19-8-5-15(16,6-9-19)11-20-7-4-12(10-17)18-20/h4,7H,5-6,8-9,11H2,1-3H3
InChIKeyNGGRQJKGYAHFGZ-UHFFFAOYSA-N
MW308.36 g/mol
LogP2.49
Rot. Bonds2

About tert-butyl 4-[(3-cyanopyrazol-1-yl)methyl]-4-fluoropiperidine-1-carboxylate

tert-butyl 4-[(3-cyanopyrazol-1-yl)methyl]-4-fluoropiperidine-1-carboxylate (PubChem CID 163385817) has the molecular formula C15H21FN4O2 and a molecular weight of 308.36 g/mol. Its IUPAC name is tert-butyl 4-[(3-cyanopyrazol-1-yl)methyl]-4-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3-cyanopyrazol-1-yl)methyl]-4-fluoropiperidine-1-carboxylate
PubChem CID163385817
Molecular FormulaC15H21FN4O2
Molecular Weight308.36 g/mol
Exact Mass308.16
IUPAC Nametert-butyl 4-[(3-cyanopyrazol-1-yl)methyl]-4-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(Cn2ccc(C#N)n2)CC1
InChIInChI=1S/C15H21FN4O2/c1-14(2,3)22-13(21)19-8-5-15(16,6-9-19)11-20-7-4-12(10-17)18-20/h4,7H,5-6,8-9,11H2,1-3H3
InChIKeyNGGRQJKGYAHFGZ-UHFFFAOYSA-N
XLogP2.49
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-cyanopyrazol-1-yl)methyl]-4-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3-cyanopyrazol-1-yl)methyl]-4-fluoropiperidine-1-carboxylate (CID 163385817) is tert-butyl 4-[(3-cyanopyrazol-1-yl)methyl]-4-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3-cyanopyrazol-1-yl)methyl]-4-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3-cyanopyrazol-1-yl)methyl]-4-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)(Cn2ccc(C#N)n2)CC1.
What is the InChIKey of tert-butyl 4-[(3-cyanopyrazol-1-yl)methyl]-4-fluoropiperidine-1-carboxylate?
The InChIKey is NGGRQJKGYAHFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN4O2/c1-14(2,3)22-13(21)19-8-5-15(16,6-9-19)11-20-7-4-12(10-17)18-20/h4,7H,5-6,8-9,11H2,1-3H3.
What are the key properties of tert-butyl 4-[(3-cyanopyrazol-1-yl)methyl]-4-fluoropiperidine-1-carboxylate?
tert-butyl 4-[(3-cyanopyrazol-1-yl)methyl]-4-fluoropiperidine-1-carboxylate has a molecular weight of 308.36 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3-cyanopyrazol-1-yl)methyl]-4-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 163385817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).