tert-butyl 3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazole-1-carboxylate

C17H24N2O3 — CID 134587426

IUPACtert-butyl 3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc(OCCC2C3(CC3)C23CC3)n1
InChIInChI=1S/C17H24N2O3/c1-15(2,3)22-14(20)19-10-4-13(18-19)21-11-5-12-16(6-7-16)17(12)8-9-17/h4,10,12H,5-9,11H2,1-3H3
InChIKeyMRBGMUSOUGCAQH-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.63
Rot. Bonds4

About tert-butyl 3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazole-1-carboxylate

tert-butyl 3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazole-1-carboxylate (PubChem CID 134587426) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is tert-butyl 3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazole-1-carboxylate
PubChem CID134587426
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Nametert-butyl 3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc(OCCC2C3(CC3)C23CC3)n1
InChIInChI=1S/C17H24N2O3/c1-15(2,3)22-14(20)19-10-4-13(18-19)21-11-5-12-16(6-7-16)17(12)8-9-17/h4,10,12H,5-9,11H2,1-3H3
InChIKeyMRBGMUSOUGCAQH-UHFFFAOYSA-N
XLogP3.63
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazole-1-carboxylate (CID 134587426) is tert-butyl 3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazole-1-carboxylate is CC(C)(C)OC(=O)n1ccc(OCCC2C3(CC3)C23CC3)n1.
What is the InChIKey of tert-butyl 3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazole-1-carboxylate?
The InChIKey is MRBGMUSOUGCAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-15(2,3)22-14(20)19-10-4-13(18-19)21-11-5-12-16(6-7-16)17(12)8-9-17/h4,10,12H,5-9,11H2,1-3H3.
What are the key properties of tert-butyl 3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazole-1-carboxylate?
tert-butyl 3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazole-1-carboxylate has a molecular weight of 304.39 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazole-1-carboxylate is sourced from PubChem (CID 134587426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).