2-O,8-O-ditert-butyl 4-O-ethyl 2,8-diazaspiro[4.5]decane-2,4,8-tricarboxylate

C21H36N2O6 — CID 135028875

IUPAC2-O,8-O-ditert-butyl 4-O-ethyl 2,8-diazaspiro[4.5]decane-2,4,8-tricarboxylate
SMILESCCOC(=O)C1CN(C(=O)OC(C)(C)C)CC12CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C21H36N2O6/c1-8-27-16(24)15-13-23(18(26)29-20(5,6)7)14-21(15)9-11-22(12-10-21)17(25)28-19(2,3)4/h15H,8-14H2,1-7H3
InChIKeyOVFXMVIWOWLNHU-UHFFFAOYSA-N
MW412.53 g/mol
LogP3.43
Rot. Bonds2

About 2-O,8-O-ditert-butyl 4-O-ethyl 2,8-diazaspiro[4.5]decane-2,4,8-tricarboxylate

2-O,8-O-ditert-butyl 4-O-ethyl 2,8-diazaspiro[4.5]decane-2,4,8-tricarboxylate (PubChem CID 135028875) has the molecular formula C21H36N2O6 and a molecular weight of 412.53 g/mol. Its IUPAC name is 2-O,8-O-ditert-butyl 4-O-ethyl 2,8-diazaspiro[4.5]decane-2,4,8-tricarboxylate.

Molecular Properties

Compound Name2-O,8-O-ditert-butyl 4-O-ethyl 2,8-diazaspiro[4.5]decane-2,4,8-tricarboxylate
PubChem CID135028875
Molecular FormulaC21H36N2O6
Molecular Weight412.53 g/mol
Exact Mass412.26
IUPAC Name2-O,8-O-ditert-butyl 4-O-ethyl 2,8-diazaspiro[4.5]decane-2,4,8-tricarboxylate
SMILESCCOC(=O)C1CN(C(=O)OC(C)(C)C)CC12CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C21H36N2O6/c1-8-27-16(24)15-13-23(18(26)29-20(5,6)7)14-21(15)9-11-22(12-10-21)17(25)28-19(2,3)4/h15H,8-14H2,1-7H3
InChIKeyOVFXMVIWOWLNHU-UHFFFAOYSA-N
XLogP3.43
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-O,8-O-ditert-butyl 4-O-ethyl 2,8-diazaspiro[4.5]decane-2,4,8-tricarboxylate?
The IUPAC name of 2-O,8-O-ditert-butyl 4-O-ethyl 2,8-diazaspiro[4.5]decane-2,4,8-tricarboxylate (CID 135028875) is 2-O,8-O-ditert-butyl 4-O-ethyl 2,8-diazaspiro[4.5]decane-2,4,8-tricarboxylate.
What is the SMILES notation for 2-O,8-O-ditert-butyl 4-O-ethyl 2,8-diazaspiro[4.5]decane-2,4,8-tricarboxylate?
The canonical SMILES for 2-O,8-O-ditert-butyl 4-O-ethyl 2,8-diazaspiro[4.5]decane-2,4,8-tricarboxylate is CCOC(=O)C1CN(C(=O)OC(C)(C)C)CC12CCN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of 2-O,8-O-ditert-butyl 4-O-ethyl 2,8-diazaspiro[4.5]decane-2,4,8-tricarboxylate?
The InChIKey is OVFXMVIWOWLNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O6/c1-8-27-16(24)15-13-23(18(26)29-20(5,6)7)14-21(15)9-11-22(12-10-21)17(25)28-19(2,3)4/h15H,8-14H2,1-7H3.
What are the key properties of 2-O,8-O-ditert-butyl 4-O-ethyl 2,8-diazaspiro[4.5]decane-2,4,8-tricarboxylate?
2-O,8-O-ditert-butyl 4-O-ethyl 2,8-diazaspiro[4.5]decane-2,4,8-tricarboxylate has a molecular weight of 412.53 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O,8-O-ditert-butyl 4-O-ethyl 2,8-diazaspiro[4.5]decane-2,4,8-tricarboxylate is sourced from PubChem (CID 135028875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).