benzyl 2-(1-methyl-3,5-dioxo-1,4-diazaspiro[5.7]tridecan-4-yl)acetate

C21H28N2O4 — CID 53388993

IUPACbenzyl 2-(1-methyl-3,5-dioxo-1,4-diazaspiro[5.7]tridecan-4-yl)acetate
SMILESCN1CC(=O)N(CC(=O)OCc2ccccc2)C(=O)C12CCCCCCC2
InChIInChI=1S/C21H28N2O4/c1-22-14-18(24)23(15-19(25)27-16-17-10-6-5-7-11-17)20(26)21(22)12-8-3-2-4-9-13-21/h5-7,10-11H,2-4,8-9,12-16H2,1H3
InChIKeyYYUXRHPWARYBIN-UHFFFAOYSA-N
MW372.47 g/mol
LogP2.51
Rot. Bonds4

About benzyl 2-(1-methyl-3,5-dioxo-1,4-diazaspiro[5.7]tridecan-4-yl)acetate

benzyl 2-(1-methyl-3,5-dioxo-1,4-diazaspiro[5.7]tridecan-4-yl)acetate (PubChem CID 53388993) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is benzyl 2-(1-methyl-3,5-dioxo-1,4-diazaspiro[5.7]tridecan-4-yl)acetate.

Molecular Properties

Compound Namebenzyl 2-(1-methyl-3,5-dioxo-1,4-diazaspiro[5.7]tridecan-4-yl)acetate
PubChem CID53388993
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Namebenzyl 2-(1-methyl-3,5-dioxo-1,4-diazaspiro[5.7]tridecan-4-yl)acetate
SMILESCN1CC(=O)N(CC(=O)OCc2ccccc2)C(=O)C12CCCCCCC2
InChIInChI=1S/C21H28N2O4/c1-22-14-18(24)23(15-19(25)27-16-17-10-6-5-7-11-17)20(26)21(22)12-8-3-2-4-9-13-21/h5-7,10-11H,2-4,8-9,12-16H2,1H3
InChIKeyYYUXRHPWARYBIN-UHFFFAOYSA-N
XLogP2.51
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1-methyl-3,5-dioxo-1,4-diazaspiro[5.7]tridecan-4-yl)-N-phenylmethoxyacetamide
CID 53389146
(4-tert-butylphenyl)methyl 2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 55367183
methyl 3-oxo-2-(2-oxo-2-phenylmethoxyethyl)spiro[1,5-dihydro-2-benzazepine-4,2'-pyrrolidine]-1'-carboxylate
CID 11683243
benzyl 2-[1-(methylamino)cyclohexyl]acetate
CID 65240649
benzyl 2-(azetidin-1-yl)acetate
CID 140980014
benzyl 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate
CID 7617485
benzyl 2-[3-amino-2-oxo-1-(2-oxo-2-phenylmethoxyethyl)-4,5-dihydro-1-benzazepin-3-yl]acetate
CID 70107223
benzyl 2-[4-(2-oxo-2-phenylmethoxyethyl)-1,4-diazepan-1-yl]acetate
CID 101385594
benzyl 2-[(9S)-11-oxo-9-phenyl-6,10-diazaspiro[4.6]undecan-10-yl]acetate
CID 86616407
benzyl 2-(5,6-dimethoxy-2-oxo-3H-indol-1-yl)acetate
CID 54289473
benzyl 2-[(3S)-3-amino-2-oxo-3-(2-phenylethyl)piperidin-1-yl]acetate
CID 174402054
3-methyl-6-oxo-1-(2-oxo-2-phenylmethoxyethyl)-1,3-diazinane-4-carboxylic acid
CID 20657678

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(1-methyl-3,5-dioxo-1,4-diazaspiro[5.7]tridecan-4-yl)acetate?
The IUPAC name of benzyl 2-(1-methyl-3,5-dioxo-1,4-diazaspiro[5.7]tridecan-4-yl)acetate (CID 53388993) is benzyl 2-(1-methyl-3,5-dioxo-1,4-diazaspiro[5.7]tridecan-4-yl)acetate.
What is the SMILES notation for benzyl 2-(1-methyl-3,5-dioxo-1,4-diazaspiro[5.7]tridecan-4-yl)acetate?
The canonical SMILES for benzyl 2-(1-methyl-3,5-dioxo-1,4-diazaspiro[5.7]tridecan-4-yl)acetate is CN1CC(=O)N(CC(=O)OCc2ccccc2)C(=O)C12CCCCCCC2.
What is the InChIKey of benzyl 2-(1-methyl-3,5-dioxo-1,4-diazaspiro[5.7]tridecan-4-yl)acetate?
The InChIKey is YYUXRHPWARYBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-22-14-18(24)23(15-19(25)27-16-17-10-6-5-7-11-17)20(26)21(22)12-8-3-2-4-9-13-21/h5-7,10-11H,2-4,8-9,12-16H2,1H3.
What are the key properties of benzyl 2-(1-methyl-3,5-dioxo-1,4-diazaspiro[5.7]tridecan-4-yl)acetate?
benzyl 2-(1-methyl-3,5-dioxo-1,4-diazaspiro[5.7]tridecan-4-yl)acetate has a molecular weight of 372.47 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(1-methyl-3,5-dioxo-1,4-diazaspiro[5.7]tridecan-4-yl)acetate is sourced from PubChem (CID 53388993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).