ethyl [3-(2-ethyl-4,6-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] carbonate

C23H31NO5 — CID 59141971

IUPACethyl [3-(2-ethyl-4,6-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] carbonate
SMILESCCOC(=O)OC1=C(c2c(C)cc(C)cc2CC)C(=O)NC12CCC(OC)CC2
InChIInChI=1S/C23H31NO5/c1-6-16-13-14(3)12-15(4)18(16)19-20(29-22(26)28-7-2)23(24-21(19)25)10-8-17(27-5)9-11-23/h12-13,17H,6-11H2,1-5H3,(H,24,25)
InChIKeyPTPWAGHNWZOOBY-UHFFFAOYSA-N
MW401.50 g/mol
LogP4.21
Rot. Bonds5

About ethyl [3-(2-ethyl-4,6-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] carbonate

ethyl [3-(2-ethyl-4,6-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] carbonate (PubChem CID 59141971) has the molecular formula C23H31NO5 and a molecular weight of 401.50 g/mol. Its IUPAC name is ethyl [3-(2-ethyl-4,6-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] carbonate.

Molecular Properties

Compound Nameethyl [3-(2-ethyl-4,6-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] carbonate
PubChem CID59141971
Molecular FormulaC23H31NO5
Molecular Weight401.50 g/mol
Exact Mass401.22
IUPAC Nameethyl [3-(2-ethyl-4,6-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] carbonate
SMILESCCOC(=O)OC1=C(c2c(C)cc(C)cc2CC)C(=O)NC12CCC(OC)CC2
InChIInChI=1S/C23H31NO5/c1-6-16-13-14(3)12-15(4)18(16)19-20(29-22(26)28-7-2)23(24-21(19)25)10-8-17(27-5)9-11-23/h12-13,17H,6-11H2,1-5H3,(H,24,25)
InChIKeyPTPWAGHNWZOOBY-UHFFFAOYSA-N
XLogP4.21
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl [3-(2-ethyl-4,6-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] carbonate?
The IUPAC name of ethyl [3-(2-ethyl-4,6-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] carbonate (CID 59141971) is ethyl [3-(2-ethyl-4,6-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] carbonate.
What is the SMILES notation for ethyl [3-(2-ethyl-4,6-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] carbonate?
The canonical SMILES for ethyl [3-(2-ethyl-4,6-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] carbonate is CCOC(=O)OC1=C(c2c(C)cc(C)cc2CC)C(=O)NC12CCC(OC)CC2.
What is the InChIKey of ethyl [3-(2-ethyl-4,6-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] carbonate?
The InChIKey is PTPWAGHNWZOOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO5/c1-6-16-13-14(3)12-15(4)18(16)19-20(29-22(26)28-7-2)23(24-21(19)25)10-8-17(27-5)9-11-23/h12-13,17H,6-11H2,1-5H3,(H,24,25).
What are the key properties of ethyl [3-(2-ethyl-4,6-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] carbonate?
ethyl [3-(2-ethyl-4,6-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] carbonate has a molecular weight of 401.50 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [3-(2-ethyl-4,6-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] carbonate is sourced from PubChem (CID 59141971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).