tert-butyl 4-(2-tert-butyl-5-methylpyrazol-3-yl)piperidine-1-carboxylate

C18H31N3O2 — CID 11551525

IUPACtert-butyl 4-(2-tert-butyl-5-methylpyrazol-3-yl)piperidine-1-carboxylate
SMILESCc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)n(C(C)(C)C)n1
InChIInChI=1S/C18H31N3O2/c1-13-12-15(21(19-13)17(2,3)4)14-8-10-20(11-9-14)16(22)23-18(5,6)7/h12,14H,8-11H2,1-7H3
InChIKeyXQHOMIKFBMOMCF-UHFFFAOYSA-N
MW321.47 g/mol
LogP4.06
Rot. Bonds1

About tert-butyl 4-(2-tert-butyl-5-methylpyrazol-3-yl)piperidine-1-carboxylate

tert-butyl 4-(2-tert-butyl-5-methylpyrazol-3-yl)piperidine-1-carboxylate (PubChem CID 11551525) has the molecular formula C18H31N3O2 and a molecular weight of 321.47 g/mol. Its IUPAC name is tert-butyl 4-(2-tert-butyl-5-methylpyrazol-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-tert-butyl-5-methylpyrazol-3-yl)piperidine-1-carboxylate
PubChem CID11551525
Molecular FormulaC18H31N3O2
Molecular Weight321.47 g/mol
Exact Mass321.24
IUPAC Nametert-butyl 4-(2-tert-butyl-5-methylpyrazol-3-yl)piperidine-1-carboxylate
SMILESCc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)n(C(C)(C)C)n1
InChIInChI=1S/C18H31N3O2/c1-13-12-15(21(19-13)17(2,3)4)14-8-10-20(11-9-14)16(22)23-18(5,6)7/h12,14H,8-11H2,1-7H3
InChIKeyXQHOMIKFBMOMCF-UHFFFAOYSA-N
XLogP4.06
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-tert-butyl-5-methylpyrazol-3-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-tert-butyl-5-methylpyrazol-3-yl)piperidine-1-carboxylate (CID 11551525) is tert-butyl 4-(2-tert-butyl-5-methylpyrazol-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-tert-butyl-5-methylpyrazol-3-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-tert-butyl-5-methylpyrazol-3-yl)piperidine-1-carboxylate is Cc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)n(C(C)(C)C)n1.
What is the InChIKey of tert-butyl 4-(2-tert-butyl-5-methylpyrazol-3-yl)piperidine-1-carboxylate?
The InChIKey is XQHOMIKFBMOMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-13-12-15(21(19-13)17(2,3)4)14-8-10-20(11-9-14)16(22)23-18(5,6)7/h12,14H,8-11H2,1-7H3.
What are the key properties of tert-butyl 4-(2-tert-butyl-5-methylpyrazol-3-yl)piperidine-1-carboxylate?
tert-butyl 4-(2-tert-butyl-5-methylpyrazol-3-yl)piperidine-1-carboxylate has a molecular weight of 321.47 g/mol, XLogP of 4.06, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-tert-butyl-5-methylpyrazol-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 11551525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).