tert-butyl 2-ethyl-6-[(2-ethylpyrazol-3-yl)methyl]piperidine-1-carboxylate

C18H31N3O2 — CID 141195035

IUPACtert-butyl 2-ethyl-6-[(2-ethylpyrazol-3-yl)methyl]piperidine-1-carboxylate
SMILESCCC1CCCC(Cc2ccnn2CC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H31N3O2/c1-6-14-9-8-10-16(13-15-11-12-19-20(15)7-2)21(14)17(22)23-18(3,4)5/h11-12,14,16H,6-10,13H2,1-5H3
InChIKeySAJYGUQRJIFHPI-UHFFFAOYSA-N
MW321.47 g/mol
LogP4.01
Rot. Bonds4

About tert-butyl 2-ethyl-6-[(2-ethylpyrazol-3-yl)methyl]piperidine-1-carboxylate

tert-butyl 2-ethyl-6-[(2-ethylpyrazol-3-yl)methyl]piperidine-1-carboxylate (PubChem CID 141195035) has the molecular formula C18H31N3O2 and a molecular weight of 321.47 g/mol. Its IUPAC name is tert-butyl 2-ethyl-6-[(2-ethylpyrazol-3-yl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-ethyl-6-[(2-ethylpyrazol-3-yl)methyl]piperidine-1-carboxylate
PubChem CID141195035
Molecular FormulaC18H31N3O2
Molecular Weight321.47 g/mol
Exact Mass321.24
IUPAC Nametert-butyl 2-ethyl-6-[(2-ethylpyrazol-3-yl)methyl]piperidine-1-carboxylate
SMILESCCC1CCCC(Cc2ccnn2CC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H31N3O2/c1-6-14-9-8-10-16(13-15-11-12-19-20(15)7-2)21(14)17(22)23-18(3,4)5/h11-12,14,16H,6-10,13H2,1-5H3
InChIKeySAJYGUQRJIFHPI-UHFFFAOYSA-N
XLogP4.01
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-ethyl-6-[(2-ethylpyrazol-3-yl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-ethyl-6-[(2-ethylpyrazol-3-yl)methyl]piperidine-1-carboxylate (CID 141195035) is tert-butyl 2-ethyl-6-[(2-ethylpyrazol-3-yl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-ethyl-6-[(2-ethylpyrazol-3-yl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-ethyl-6-[(2-ethylpyrazol-3-yl)methyl]piperidine-1-carboxylate is CCC1CCCC(Cc2ccnn2CC)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-ethyl-6-[(2-ethylpyrazol-3-yl)methyl]piperidine-1-carboxylate?
The InChIKey is SAJYGUQRJIFHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-6-14-9-8-10-16(13-15-11-12-19-20(15)7-2)21(14)17(22)23-18(3,4)5/h11-12,14,16H,6-10,13H2,1-5H3.
What are the key properties of tert-butyl 2-ethyl-6-[(2-ethylpyrazol-3-yl)methyl]piperidine-1-carboxylate?
tert-butyl 2-ethyl-6-[(2-ethylpyrazol-3-yl)methyl]piperidine-1-carboxylate has a molecular weight of 321.47 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-ethyl-6-[(2-ethylpyrazol-3-yl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 141195035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).