methyl 4-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)methyl]benzoate

C16H18N2O4 — CID 5042654

IUPACmethyl 4-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)NC3(CCCC3)C2=O)cc1
InChIInChI=1S/C16H18N2O4/c1-22-13(19)12-6-4-11(5-7-12)10-18-14(20)16(17-15(18)21)8-2-3-9-16/h4-7H,2-3,8-10H2,1H3,(H,17,21)
InChIKeyAHGPIMNWDRINID-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.84
Rot. Bonds3

About methyl 4-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)methyl]benzoate

methyl 4-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)methyl]benzoate (PubChem CID 5042654) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is methyl 4-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)methyl]benzoate
PubChem CID5042654
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Namemethyl 4-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)NC3(CCCC3)C2=O)cc1
InChIInChI=1S/C16H18N2O4/c1-22-13(19)12-6-4-11(5-7-12)10-18-14(20)16(17-15(18)21)8-2-3-9-16/h4-7H,2-3,8-10H2,1H3,(H,17,21)
InChIKeyAHGPIMNWDRINID-UHFFFAOYSA-N
XLogP1.84
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)methyl]benzoate with MolForge

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Related Compounds

Methyl 4-[[4-(2-methylpropyl)-2,5-dioxoimidazolidin-1-yl]methyl]benzoate
CID 4792670
4-[(2,4-Dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzoic acid methyl ester
CID 2622544
Methyl 4-[(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)methyl]benzoate
CID 262072
(4-Methylphenyl)methyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 7821530
Methyl 4-[[4-(4-chlorophenyl)-4-ethyl-2,5-dioxoimidazolidin-1-yl]methyl]benzoate
CID 16196290
methyl 4-[[(2S)-3-methyl-1-oxo-1-[2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]benzoate
CID 44298620
2-[4-[(2-Butyl-4-oxo-1,3-diazaspiro[4.4]nonan-3-yl)methyl]phenyl]benzoic acid
CID 44341651
methyl 4-[4-[methyl-[(3S)-1-[(3S)-3-(3-phenylpropylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]carbamoyl]phenyl]benzoate
CID 44415467
Methyl 4-[1-[2-(2,4-difluorophenyl)-2-oxoethyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzoate
CID 155554730
methyl 4-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]benzoate
CID 164621648
Methyl 4-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzoate
CID 2111186
Methyl 4-methyl-3-[4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoylamino]benzoate
CID 8819508

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)methyl]benzoate (CID 5042654) is methyl 4-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)methyl]benzoate is COC(=O)c1ccc(CN2C(=O)NC3(CCCC3)C2=O)cc1.
What is the InChIKey of methyl 4-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)methyl]benzoate?
The InChIKey is AHGPIMNWDRINID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-22-13(19)12-6-4-11(5-7-12)10-18-14(20)16(17-15(18)21)8-2-3-9-16/h4-7H,2-3,8-10H2,1H3,(H,17,21).
What are the key properties of methyl 4-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)methyl]benzoate?
methyl 4-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)methyl]benzoate has a molecular weight of 302.33 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)methyl]benzoate is sourced from PubChem (CID 5042654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).