methyl 3-[3-[2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-2,5-dimethylpyrrol-1-yl]propanoate

C20H27N3O5 — CID 7610723

IUPACmethyl 3-[3-[2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-2,5-dimethylpyrrol-1-yl]propanoate
SMILESCOC(=O)CCn1c(C)cc(C(=O)CN2C(=O)NC3(CCCCC3)C2=O)c1C
InChIInChI=1S/C20H27N3O5/c1-13-11-15(14(2)22(13)10-7-17(25)28-3)16(24)12-23-18(26)20(21-19(23)27)8-5-4-6-9-20/h11H,4-10,12H2,1-3H3,(H,21,27)
InChIKeyZSQKZQLHNUBJGR-UHFFFAOYSA-N
MW389.45 g/mol
LogP2.11
Rot. Bonds6

About methyl 3-[3-[2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-2,5-dimethylpyrrol-1-yl]propanoate

methyl 3-[3-[2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-2,5-dimethylpyrrol-1-yl]propanoate (PubChem CID 7610723) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is methyl 3-[3-[2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-2,5-dimethylpyrrol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-2,5-dimethylpyrrol-1-yl]propanoate
PubChem CID7610723
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Namemethyl 3-[3-[2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-2,5-dimethylpyrrol-1-yl]propanoate
SMILESCOC(=O)CCn1c(C)cc(C(=O)CN2C(=O)NC3(CCCCC3)C2=O)c1C
InChIInChI=1S/C20H27N3O5/c1-13-11-15(14(2)22(13)10-7-17(25)28-3)16(24)12-23-18(26)20(21-19(23)27)8-5-4-6-9-20/h11H,4-10,12H2,1-3H3,(H,21,27)
InChIKeyZSQKZQLHNUBJGR-UHFFFAOYSA-N
XLogP2.11
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[3-[2-[(4R)-4-cyclohexyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,5-dimethylpyrrol-1-yl]propanoate
CID 7619856
methyl 4-[3-[2-[(4R)-4-cyclohexyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,5-dimethylpyrrol-1-yl]butanoate
CID 7619581
3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 8522020
3-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 4819005
3-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 4813100
3-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 2622817
3-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 42979435
3-[2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 4858591
methyl 4-[2,5-dimethyl-3-[2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]pyrrol-1-yl]butanoate
CID 7757208
3-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione
CID 7266376
(5S,6S)-3-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7265044
methyl 4-[3-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2,5-dimethylpyrrol-1-yl]butanoate
CID 7960058

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-2,5-dimethylpyrrol-1-yl]propanoate?
The IUPAC name of methyl 3-[3-[2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-2,5-dimethylpyrrol-1-yl]propanoate (CID 7610723) is methyl 3-[3-[2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-2,5-dimethylpyrrol-1-yl]propanoate.
What is the SMILES notation for methyl 3-[3-[2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-2,5-dimethylpyrrol-1-yl]propanoate?
The canonical SMILES for methyl 3-[3-[2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-2,5-dimethylpyrrol-1-yl]propanoate is COC(=O)CCn1c(C)cc(C(=O)CN2C(=O)NC3(CCCCC3)C2=O)c1C.
What is the InChIKey of methyl 3-[3-[2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-2,5-dimethylpyrrol-1-yl]propanoate?
The InChIKey is ZSQKZQLHNUBJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5/c1-13-11-15(14(2)22(13)10-7-17(25)28-3)16(24)12-23-18(26)20(21-19(23)27)8-5-4-6-9-20/h11H,4-10,12H2,1-3H3,(H,21,27).
What are the key properties of methyl 3-[3-[2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-2,5-dimethylpyrrol-1-yl]propanoate?
methyl 3-[3-[2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-2,5-dimethylpyrrol-1-yl]propanoate has a molecular weight of 389.45 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-2,5-dimethylpyrrol-1-yl]propanoate is sourced from PubChem (CID 7610723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).