2-O-tert-butyl 5-O-ethyl 7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-2,5-dicarboxylate

C23H34N4O6 — CID 175984110

IUPAC2-O-tert-butyl 5-O-ethyl 7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-2,5-dicarboxylate
SMILESCCOC(=O)C1CN(C(=O)c2cnn(C3CCCCO3)c2)CC12CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C23H34N4O6/c1-5-31-20(29)17-12-25(13-23(17)14-26(15-23)21(30)33-22(2,3)4)19(28)16-10-24-27(11-16)18-8-6-7-9-32-18/h10-11,17-18H,5-9,12-15H2,1-4H3
InChIKeyFOVKUVWUMLLHRR-UHFFFAOYSA-N
MW462.55 g/mol
LogP2.45
Rot. Bonds4

About 2-O-tert-butyl 5-O-ethyl 7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-2,5-dicarboxylate

2-O-tert-butyl 5-O-ethyl 7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-2,5-dicarboxylate (PubChem CID 175984110) has the molecular formula C23H34N4O6 and a molecular weight of 462.55 g/mol. Its IUPAC name is 2-O-tert-butyl 5-O-ethyl 7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-2,5-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 5-O-ethyl 7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-2,5-dicarboxylate
PubChem CID175984110
Molecular FormulaC23H34N4O6
Molecular Weight462.55 g/mol
Exact Mass462.25
IUPAC Name2-O-tert-butyl 5-O-ethyl 7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-2,5-dicarboxylate
SMILESCCOC(=O)C1CN(C(=O)c2cnn(C3CCCCO3)c2)CC12CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C23H34N4O6/c1-5-31-20(29)17-12-25(13-23(17)14-26(15-23)21(30)33-22(2,3)4)19(28)16-10-24-27(11-16)18-8-6-7-9-32-18/h10-11,17-18H,5-9,12-15H2,1-4H3
InChIKeyFOVKUVWUMLLHRR-UHFFFAOYSA-N
XLogP2.45
TPSA103.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 5-O-ethyl 7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-2,5-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 5-O-ethyl 7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-2,5-dicarboxylate (CID 175984110) is 2-O-tert-butyl 5-O-ethyl 7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-2,5-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 5-O-ethyl 7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-2,5-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 5-O-ethyl 7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-2,5-dicarboxylate is CCOC(=O)C1CN(C(=O)c2cnn(C3CCCCO3)c2)CC12CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 2-O-tert-butyl 5-O-ethyl 7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-2,5-dicarboxylate?
The InChIKey is FOVKUVWUMLLHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O6/c1-5-31-20(29)17-12-25(13-23(17)14-26(15-23)21(30)33-22(2,3)4)19(28)16-10-24-27(11-16)18-8-6-7-9-32-18/h10-11,17-18H,5-9,12-15H2,1-4H3.
What are the key properties of 2-O-tert-butyl 5-O-ethyl 7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-2,5-dicarboxylate?
2-O-tert-butyl 5-O-ethyl 7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-2,5-dicarboxylate has a molecular weight of 462.55 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 5-O-ethyl 7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-2,5-dicarboxylate is sourced from PubChem (CID 175984110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).