8-O-tert-butyl 3-O-(2,2-dimethylpropyl) 1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3,8-dicarboxylate

C18H30N2O5 — CID 99800497

IUPAC8-O-tert-butyl 3-O-(2,2-dimethylpropyl) 1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3,8-dicarboxylate
SMILESCC(C)(C)COC(=O)C1=NOC2(CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C18H30N2O5/c1-16(2,3)12-23-14(21)13-11-18(25-19-13)7-9-20(10-8-18)15(22)24-17(4,5)6/h7-12H2,1-6H3
InChIKeyBTIJEHRYKDINTL-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.12
Rot. Bonds2

About 8-O-tert-butyl 3-O-(2,2-dimethylpropyl) 1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3,8-dicarboxylate

8-O-tert-butyl 3-O-(2,2-dimethylpropyl) 1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3,8-dicarboxylate (PubChem CID 99800497) has the molecular formula C18H30N2O5 and a molecular weight of 354.45 g/mol. Its IUPAC name is 8-O-tert-butyl 3-O-(2,2-dimethylpropyl) 1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3,8-dicarboxylate.

Molecular Properties

Compound Name8-O-tert-butyl 3-O-(2,2-dimethylpropyl) 1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3,8-dicarboxylate
PubChem CID99800497
Molecular FormulaC18H30N2O5
Molecular Weight354.45 g/mol
Exact Mass354.22
IUPAC Name8-O-tert-butyl 3-O-(2,2-dimethylpropyl) 1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3,8-dicarboxylate
SMILESCC(C)(C)COC(=O)C1=NOC2(CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C18H30N2O5/c1-16(2,3)12-23-14(21)13-11-18(25-19-13)7-9-20(10-8-18)15(22)24-17(4,5)6/h7-12H2,1-6H3
InChIKeyBTIJEHRYKDINTL-UHFFFAOYSA-N
XLogP3.12
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-O-tert-butyl 3-O-(2,2-dimethylpropyl) 1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3,8-dicarboxylate?
The IUPAC name of 8-O-tert-butyl 3-O-(2,2-dimethylpropyl) 1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3,8-dicarboxylate (CID 99800497) is 8-O-tert-butyl 3-O-(2,2-dimethylpropyl) 1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3,8-dicarboxylate.
What is the SMILES notation for 8-O-tert-butyl 3-O-(2,2-dimethylpropyl) 1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3,8-dicarboxylate?
The canonical SMILES for 8-O-tert-butyl 3-O-(2,2-dimethylpropyl) 1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3,8-dicarboxylate is CC(C)(C)COC(=O)C1=NOC2(CCN(C(=O)OC(C)(C)C)CC2)C1.
What is the InChIKey of 8-O-tert-butyl 3-O-(2,2-dimethylpropyl) 1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3,8-dicarboxylate?
The InChIKey is BTIJEHRYKDINTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O5/c1-16(2,3)12-23-14(21)13-11-18(25-19-13)7-9-20(10-8-18)15(22)24-17(4,5)6/h7-12H2,1-6H3.
What are the key properties of 8-O-tert-butyl 3-O-(2,2-dimethylpropyl) 1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3,8-dicarboxylate?
8-O-tert-butyl 3-O-(2,2-dimethylpropyl) 1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3,8-dicarboxylate has a molecular weight of 354.45 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-tert-butyl 3-O-(2,2-dimethylpropyl) 1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3,8-dicarboxylate is sourced from PubChem (CID 99800497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).