9-O-tert-butyl 4-O-ethyl 1-hydroxy-2-oxa-3,9-diazaspiro[5.5]undec-3-ene-4,9-dicarboxylate

C16H26N2O6 — CID 134497947

IUPAC9-O-tert-butyl 4-O-ethyl 1-hydroxy-2-oxa-3,9-diazaspiro[5.5]undec-3-ene-4,9-dicarboxylate
SMILESCCOC(=O)C1=NOC(O)C2(CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C16H26N2O6/c1-5-22-12(19)11-10-16(13(20)24-17-11)6-8-18(9-7-16)14(21)23-15(2,3)4/h13,20H,5-10H2,1-4H3
InChIKeyIEYGNDKVLIUEOG-UHFFFAOYSA-N
MW342.39 g/mol
LogP1.66
Rot. Bonds2

About 9-O-tert-butyl 4-O-ethyl 1-hydroxy-2-oxa-3,9-diazaspiro[5.5]undec-3-ene-4,9-dicarboxylate

9-O-tert-butyl 4-O-ethyl 1-hydroxy-2-oxa-3,9-diazaspiro[5.5]undec-3-ene-4,9-dicarboxylate (PubChem CID 134497947) has the molecular formula C16H26N2O6 and a molecular weight of 342.39 g/mol. Its IUPAC name is 9-O-tert-butyl 4-O-ethyl 1-hydroxy-2-oxa-3,9-diazaspiro[5.5]undec-3-ene-4,9-dicarboxylate.

Molecular Properties

Compound Name9-O-tert-butyl 4-O-ethyl 1-hydroxy-2-oxa-3,9-diazaspiro[5.5]undec-3-ene-4,9-dicarboxylate
PubChem CID134497947
Molecular FormulaC16H26N2O6
Molecular Weight342.39 g/mol
Exact Mass342.18
IUPAC Name9-O-tert-butyl 4-O-ethyl 1-hydroxy-2-oxa-3,9-diazaspiro[5.5]undec-3-ene-4,9-dicarboxylate
SMILESCCOC(=O)C1=NOC(O)C2(CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C16H26N2O6/c1-5-22-12(19)11-10-16(13(20)24-17-11)6-8-18(9-7-16)14(21)23-15(2,3)4/h13,20H,5-10H2,1-4H3
InChIKeyIEYGNDKVLIUEOG-UHFFFAOYSA-N
XLogP1.66
TPSA97.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 9-O-tert-butyl 4-O-ethyl 1-hydroxy-2-oxa-3,9-diazaspiro[5.5]undec-3-ene-4,9-dicarboxylate?
The IUPAC name of 9-O-tert-butyl 4-O-ethyl 1-hydroxy-2-oxa-3,9-diazaspiro[5.5]undec-3-ene-4,9-dicarboxylate (CID 134497947) is 9-O-tert-butyl 4-O-ethyl 1-hydroxy-2-oxa-3,9-diazaspiro[5.5]undec-3-ene-4,9-dicarboxylate.
What is the SMILES notation for 9-O-tert-butyl 4-O-ethyl 1-hydroxy-2-oxa-3,9-diazaspiro[5.5]undec-3-ene-4,9-dicarboxylate?
The canonical SMILES for 9-O-tert-butyl 4-O-ethyl 1-hydroxy-2-oxa-3,9-diazaspiro[5.5]undec-3-ene-4,9-dicarboxylate is CCOC(=O)C1=NOC(O)C2(CCN(C(=O)OC(C)(C)C)CC2)C1.
What is the InChIKey of 9-O-tert-butyl 4-O-ethyl 1-hydroxy-2-oxa-3,9-diazaspiro[5.5]undec-3-ene-4,9-dicarboxylate?
The InChIKey is IEYGNDKVLIUEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O6/c1-5-22-12(19)11-10-16(13(20)24-17-11)6-8-18(9-7-16)14(21)23-15(2,3)4/h13,20H,5-10H2,1-4H3.
What are the key properties of 9-O-tert-butyl 4-O-ethyl 1-hydroxy-2-oxa-3,9-diazaspiro[5.5]undec-3-ene-4,9-dicarboxylate?
9-O-tert-butyl 4-O-ethyl 1-hydroxy-2-oxa-3,9-diazaspiro[5.5]undec-3-ene-4,9-dicarboxylate has a molecular weight of 342.39 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-O-tert-butyl 4-O-ethyl 1-hydroxy-2-oxa-3,9-diazaspiro[5.5]undec-3-ene-4,9-dicarboxylate is sourced from PubChem (CID 134497947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).