methyl 2-[8-butan-2-yl-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate

C22H31N3O4 — CID 45163960

IUPACmethyl 2-[8-butan-2-yl-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
SMILESCCC(C)N1CCC2(CC1)C(=O)N(CC(=O)OC)C(=O)N2CCc1ccccc1
InChIInChI=1S/C22H31N3O4/c1-4-17(2)23-14-11-22(12-15-23)20(27)24(16-19(26)29-3)21(28)25(22)13-10-18-8-6-5-7-9-18/h5-9,17H,4,10-16H2,1-3H3
InChIKeyHTSMODGGUFFKOC-UHFFFAOYSA-N
MW401.51 g/mol
LogP2.30
Rot. Bonds7

About methyl 2-[8-butan-2-yl-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate

methyl 2-[8-butan-2-yl-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate (PubChem CID 45163960) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is methyl 2-[8-butan-2-yl-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[8-butan-2-yl-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
PubChem CID45163960
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Namemethyl 2-[8-butan-2-yl-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
SMILESCCC(C)N1CCC2(CC1)C(=O)N(CC(=O)OC)C(=O)N2CCc1ccccc1
InChIInChI=1S/C22H31N3O4/c1-4-17(2)23-14-11-22(12-15-23)20(27)24(16-19(26)29-3)21(28)25(22)13-10-18-8-6-5-7-9-18/h5-9,17H,4,10-16H2,1-3H3
InChIKeyHTSMODGGUFFKOC-UHFFFAOYSA-N
XLogP2.30
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[8-butan-2-yl-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[8-[[5-(methoxymethyl)furan-2-yl]methyl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
CID 26225627
3-ethyl-8-[(2S)-1-methylsulfanylpropan-2-yl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26220331
methyl 2-[8-[4-(1H-indol-3-yl)butan-2-yl]-1-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
CID 45161323
methyl 2-[8-(2,2-dimethylpropyl)-1-[2-(4-methoxyphenyl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
CID 26139497
8-[(2R)-1-hydroxypropan-2-yl]-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26214497
3-benzyl-8-[(2S)-butan-2-yl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26224764
methyl 4-[[3-(2-amino-2-oxoethyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]benzoate
CID 26223094
8-[(2R)-butan-2-yl]-1-ethyl-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26231274
8-(3-methylbutyl)-3-(2-methylpropyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 23109321
2-[8-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
CID 26142233
3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-8-(4-phenylbutan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 45162214
8-[(2-fluorophenyl)methyl]-3-(2-methoxyethyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26138451

Frequently Asked Questions

What is the IUPAC name of methyl 2-[8-butan-2-yl-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate?
The IUPAC name of methyl 2-[8-butan-2-yl-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate (CID 45163960) is methyl 2-[8-butan-2-yl-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate.
What is the SMILES notation for methyl 2-[8-butan-2-yl-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate?
The canonical SMILES for methyl 2-[8-butan-2-yl-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate is CCC(C)N1CCC2(CC1)C(=O)N(CC(=O)OC)C(=O)N2CCc1ccccc1.
What is the InChIKey of methyl 2-[8-butan-2-yl-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate?
The InChIKey is HTSMODGGUFFKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-4-17(2)23-14-11-22(12-15-23)20(27)24(16-19(26)29-3)21(28)25(22)13-10-18-8-6-5-7-9-18/h5-9,17H,4,10-16H2,1-3H3.
What are the key properties of methyl 2-[8-butan-2-yl-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate?
methyl 2-[8-butan-2-yl-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate has a molecular weight of 401.51 g/mol, XLogP of 2.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[8-butan-2-yl-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate is sourced from PubChem (CID 45163960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).