2-O-tert-butyl 5-O-ethyl 7-benzyl-2,7-diazaspiro[3.4]octane-2,5-dicarboxylate

C21H30N2O4 — CID 126844654

IUPAC2-O-tert-butyl 5-O-ethyl 7-benzyl-2,7-diazaspiro[3.4]octane-2,5-dicarboxylate
SMILESCCOC(=O)C1CN(Cc2ccccc2)CC12CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C21H30N2O4/c1-5-26-18(24)17-12-22(11-16-9-7-6-8-10-16)13-21(17)14-23(15-21)19(25)27-20(2,3)4/h6-10,17H,5,11-15H2,1-4H3
InChIKeySRUDCLUSLCNCPB-UHFFFAOYSA-N
MW374.48 g/mol
LogP2.92
Rot. Bonds4

About 2-O-tert-butyl 5-O-ethyl 7-benzyl-2,7-diazaspiro[3.4]octane-2,5-dicarboxylate

2-O-tert-butyl 5-O-ethyl 7-benzyl-2,7-diazaspiro[3.4]octane-2,5-dicarboxylate (PubChem CID 126844654) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is 2-O-tert-butyl 5-O-ethyl 7-benzyl-2,7-diazaspiro[3.4]octane-2,5-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 5-O-ethyl 7-benzyl-2,7-diazaspiro[3.4]octane-2,5-dicarboxylate
PubChem CID126844654
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name2-O-tert-butyl 5-O-ethyl 7-benzyl-2,7-diazaspiro[3.4]octane-2,5-dicarboxylate
SMILESCCOC(=O)C1CN(Cc2ccccc2)CC12CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C21H30N2O4/c1-5-26-18(24)17-12-22(11-16-9-7-6-8-10-16)13-21(17)14-23(15-21)19(25)27-20(2,3)4/h6-10,17H,5,11-15H2,1-4H3
InChIKeySRUDCLUSLCNCPB-UHFFFAOYSA-N
XLogP2.92
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 5-O-ethyl 7-benzyl-2,7-diazaspiro[3.4]octane-2,5-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 5-O-ethyl 7-benzyl-2,7-diazaspiro[3.4]octane-2,5-dicarboxylate (CID 126844654) is 2-O-tert-butyl 5-O-ethyl 7-benzyl-2,7-diazaspiro[3.4]octane-2,5-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 5-O-ethyl 7-benzyl-2,7-diazaspiro[3.4]octane-2,5-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 5-O-ethyl 7-benzyl-2,7-diazaspiro[3.4]octane-2,5-dicarboxylate is CCOC(=O)C1CN(Cc2ccccc2)CC12CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 2-O-tert-butyl 5-O-ethyl 7-benzyl-2,7-diazaspiro[3.4]octane-2,5-dicarboxylate?
The InChIKey is SRUDCLUSLCNCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-5-26-18(24)17-12-22(11-16-9-7-6-8-10-16)13-21(17)14-23(15-21)19(25)27-20(2,3)4/h6-10,17H,5,11-15H2,1-4H3.
What are the key properties of 2-O-tert-butyl 5-O-ethyl 7-benzyl-2,7-diazaspiro[3.4]octane-2,5-dicarboxylate?
2-O-tert-butyl 5-O-ethyl 7-benzyl-2,7-diazaspiro[3.4]octane-2,5-dicarboxylate has a molecular weight of 374.48 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 5-O-ethyl 7-benzyl-2,7-diazaspiro[3.4]octane-2,5-dicarboxylate is sourced from PubChem (CID 126844654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).