methyl 8-[[2-(2,5-dimethylphenyl)acetyl]amino]-1,4-dioxaspiro[4.5]decane-8-carboxylate

C20H27NO5 — CID 58382592

IUPACmethyl 8-[[2-(2,5-dimethylphenyl)acetyl]amino]-1,4-dioxaspiro[4.5]decane-8-carboxylate
SMILESCOC(=O)C1(NC(=O)Cc2cc(C)ccc2C)CCC2(CC1)OCCO2
InChIInChI=1S/C20H27NO5/c1-14-4-5-15(2)16(12-14)13-17(22)21-19(18(23)24-3)6-8-20(9-7-19)25-10-11-26-20/h4-5,12H,6-11,13H2,1-3H3,(H,21,22)
InChIKeyGSHLRHOIPXYCNV-UHFFFAOYSA-N
MW361.44 g/mol
LogP2.19
Rot. Bonds4

About methyl 8-[[2-(2,5-dimethylphenyl)acetyl]amino]-1,4-dioxaspiro[4.5]decane-8-carboxylate

methyl 8-[[2-(2,5-dimethylphenyl)acetyl]amino]-1,4-dioxaspiro[4.5]decane-8-carboxylate (PubChem CID 58382592) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is methyl 8-[[2-(2,5-dimethylphenyl)acetyl]amino]-1,4-dioxaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Namemethyl 8-[[2-(2,5-dimethylphenyl)acetyl]amino]-1,4-dioxaspiro[4.5]decane-8-carboxylate
PubChem CID58382592
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Namemethyl 8-[[2-(2,5-dimethylphenyl)acetyl]amino]-1,4-dioxaspiro[4.5]decane-8-carboxylate
SMILESCOC(=O)C1(NC(=O)Cc2cc(C)ccc2C)CCC2(CC1)OCCO2
InChIInChI=1S/C20H27NO5/c1-14-4-5-15(2)16(12-14)13-17(22)21-19(18(23)24-3)6-8-20(9-7-19)25-10-11-26-20/h4-5,12H,6-11,13H2,1-3H3,(H,21,22)
InChIKeyGSHLRHOIPXYCNV-UHFFFAOYSA-N
XLogP2.19
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 8-[[2-(2,5-dimethylphenyl)acetyl]amino]-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The IUPAC name of methyl 8-[[2-(2,5-dimethylphenyl)acetyl]amino]-1,4-dioxaspiro[4.5]decane-8-carboxylate (CID 58382592) is methyl 8-[[2-(2,5-dimethylphenyl)acetyl]amino]-1,4-dioxaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for methyl 8-[[2-(2,5-dimethylphenyl)acetyl]amino]-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for methyl 8-[[2-(2,5-dimethylphenyl)acetyl]amino]-1,4-dioxaspiro[4.5]decane-8-carboxylate is COC(=O)C1(NC(=O)Cc2cc(C)ccc2C)CCC2(CC1)OCCO2.
What is the InChIKey of methyl 8-[[2-(2,5-dimethylphenyl)acetyl]amino]-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The InChIKey is GSHLRHOIPXYCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO5/c1-14-4-5-15(2)16(12-14)13-17(22)21-19(18(23)24-3)6-8-20(9-7-19)25-10-11-26-20/h4-5,12H,6-11,13H2,1-3H3,(H,21,22).
What are the key properties of methyl 8-[[2-(2,5-dimethylphenyl)acetyl]amino]-1,4-dioxaspiro[4.5]decane-8-carboxylate?
methyl 8-[[2-(2,5-dimethylphenyl)acetyl]amino]-1,4-dioxaspiro[4.5]decane-8-carboxylate has a molecular weight of 361.44 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[[2-(2,5-dimethylphenyl)acetyl]amino]-1,4-dioxaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 58382592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).