tert-butyl 4-[1-(oxan-4-yl)pyrazol-3-yl]piperidine-1-carboxylate

C18H29N3O3 — CID 126506229

IUPACtert-butyl 4-[1-(oxan-4-yl)pyrazol-3-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccn(C3CCOCC3)n2)CC1
InChIInChI=1S/C18H29N3O3/c1-18(2,3)24-17(22)20-9-4-14(5-10-20)16-6-11-21(19-16)15-7-12-23-13-8-15/h6,11,14-15H,4-5,7-10,12-13H2,1-3H3
InChIKeyKEHILVUOXKGAMQ-UHFFFAOYSA-N
MW335.45 g/mol
LogP3.35
Rot. Bonds2

About tert-butyl 4-[1-(oxan-4-yl)pyrazol-3-yl]piperidine-1-carboxylate

tert-butyl 4-[1-(oxan-4-yl)pyrazol-3-yl]piperidine-1-carboxylate (PubChem CID 126506229) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is tert-butyl 4-[1-(oxan-4-yl)pyrazol-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(oxan-4-yl)pyrazol-3-yl]piperidine-1-carboxylate
PubChem CID126506229
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Nametert-butyl 4-[1-(oxan-4-yl)pyrazol-3-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccn(C3CCOCC3)n2)CC1
InChIInChI=1S/C18H29N3O3/c1-18(2,3)24-17(22)20-9-4-14(5-10-20)16-6-11-21(19-16)15-7-12-23-13-8-15/h6,11,14-15H,4-5,7-10,12-13H2,1-3H3
InChIKeyKEHILVUOXKGAMQ-UHFFFAOYSA-N
XLogP3.35
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(oxan-4-yl)pyrazol-3-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(oxan-4-yl)pyrazol-3-yl]piperidine-1-carboxylate (CID 126506229) is tert-butyl 4-[1-(oxan-4-yl)pyrazol-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(oxan-4-yl)pyrazol-3-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(oxan-4-yl)pyrazol-3-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccn(C3CCOCC3)n2)CC1.
What is the InChIKey of tert-butyl 4-[1-(oxan-4-yl)pyrazol-3-yl]piperidine-1-carboxylate?
The InChIKey is KEHILVUOXKGAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-18(2,3)24-17(22)20-9-4-14(5-10-20)16-6-11-21(19-16)15-7-12-23-13-8-15/h6,11,14-15H,4-5,7-10,12-13H2,1-3H3.
What are the key properties of tert-butyl 4-[1-(oxan-4-yl)pyrazol-3-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-(oxan-4-yl)pyrazol-3-yl]piperidine-1-carboxylate has a molecular weight of 335.45 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(oxan-4-yl)pyrazol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 126506229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).