methyl 8-[[2-(2,4,6-trimethylphenyl)acetyl]amino]-1,4-dioxaspiro[4.5]decane-8-carboxylate

C21H29NO5 — CID 58382577

IUPACmethyl 8-[[2-(2,4,6-trimethylphenyl)acetyl]amino]-1,4-dioxaspiro[4.5]decane-8-carboxylate
SMILESCOC(=O)C1(NC(=O)Cc2c(C)cc(C)cc2C)CCC2(CC1)OCCO2
InChIInChI=1S/C21H29NO5/c1-14-11-15(2)17(16(3)12-14)13-18(23)22-20(19(24)25-4)5-7-21(8-6-20)26-9-10-27-21/h11-12H,5-10,13H2,1-4H3,(H,22,23)
InChIKeyOJXHIYZLQHWMTG-UHFFFAOYSA-N
MW375.47 g/mol
LogP2.50
Rot. Bonds4

About methyl 8-[[2-(2,4,6-trimethylphenyl)acetyl]amino]-1,4-dioxaspiro[4.5]decane-8-carboxylate

methyl 8-[[2-(2,4,6-trimethylphenyl)acetyl]amino]-1,4-dioxaspiro[4.5]decane-8-carboxylate (PubChem CID 58382577) has the molecular formula C21H29NO5 and a molecular weight of 375.47 g/mol. Its IUPAC name is methyl 8-[[2-(2,4,6-trimethylphenyl)acetyl]amino]-1,4-dioxaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Namemethyl 8-[[2-(2,4,6-trimethylphenyl)acetyl]amino]-1,4-dioxaspiro[4.5]decane-8-carboxylate
PubChem CID58382577
Molecular FormulaC21H29NO5
Molecular Weight375.47 g/mol
Exact Mass375.20
IUPAC Namemethyl 8-[[2-(2,4,6-trimethylphenyl)acetyl]amino]-1,4-dioxaspiro[4.5]decane-8-carboxylate
SMILESCOC(=O)C1(NC(=O)Cc2c(C)cc(C)cc2C)CCC2(CC1)OCCO2
InChIInChI=1S/C21H29NO5/c1-14-11-15(2)17(16(3)12-14)13-18(23)22-20(19(24)25-4)5-7-21(8-6-20)26-9-10-27-21/h11-12H,5-10,13H2,1-4H3,(H,22,23)
InChIKeyOJXHIYZLQHWMTG-UHFFFAOYSA-N
XLogP2.50
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 8-[[2-(2,4,6-trimethylphenyl)acetyl]amino]-1,4-dioxaspiro[4.5]decane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 8-[[2-(2,4,6-trimethylphenyl)acetyl]amino]-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The IUPAC name of methyl 8-[[2-(2,4,6-trimethylphenyl)acetyl]amino]-1,4-dioxaspiro[4.5]decane-8-carboxylate (CID 58382577) is methyl 8-[[2-(2,4,6-trimethylphenyl)acetyl]amino]-1,4-dioxaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for methyl 8-[[2-(2,4,6-trimethylphenyl)acetyl]amino]-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for methyl 8-[[2-(2,4,6-trimethylphenyl)acetyl]amino]-1,4-dioxaspiro[4.5]decane-8-carboxylate is COC(=O)C1(NC(=O)Cc2c(C)cc(C)cc2C)CCC2(CC1)OCCO2.
What is the InChIKey of methyl 8-[[2-(2,4,6-trimethylphenyl)acetyl]amino]-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The InChIKey is OJXHIYZLQHWMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO5/c1-14-11-15(2)17(16(3)12-14)13-18(23)22-20(19(24)25-4)5-7-21(8-6-20)26-9-10-27-21/h11-12H,5-10,13H2,1-4H3,(H,22,23).
What are the key properties of methyl 8-[[2-(2,4,6-trimethylphenyl)acetyl]amino]-1,4-dioxaspiro[4.5]decane-8-carboxylate?
methyl 8-[[2-(2,4,6-trimethylphenyl)acetyl]amino]-1,4-dioxaspiro[4.5]decane-8-carboxylate has a molecular weight of 375.47 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[[2-(2,4,6-trimethylphenyl)acetyl]amino]-1,4-dioxaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 58382577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).