Basic information
- CAS
1312814-90-6- Standard SMILES
COc1ccc(CN2CC3(CCN(C(=O)OC(C)(C)C)CC3)C(=O)CC2=O)cc1- InChIKey
DZGSAKJAPUYYNE-UHFFFAOYSA-N- Molecular formula
- C22H30N2O5
- Average molar mass
- 402.5 g/mol
- Monoisotopic mass
- 402.21547206
Names & identifiers
- Preferred name
- Tert-butyl 2-(4-methoxybenzyl)-3,5-dioxo-2,9-diazaspiro[5.5]undecane-9-carboxylate
- IUPAC
- tert-butyl 2-[(4-methoxyphenyl)methyl]-3,5-dioxo-2,9-diazaspiro[5.5]undecane-9-carboxylate
- English name
- 2-[(4-Methoxyphenyl)methyl]-3,5-dioxo-2,9-diazaspiro[5.5]undecan-9-yl2,2-dimethylpropanoate
- Molecular formula
- C22H30N2O5
- Molecular weight
- 402.48
Names & synonyms
tert-butyl 2-[(4-methoxyphenyl)methyl]-3,5-dioxo-2,9-diazaspiro[5.5]undecane-9-carboxylatetert-butyl 2-(4-methoxybenzyl)-3,5-dioxo-2,9-diazaspiro[5.5]undecane-9-carboxylateSCHEMBL12543528DZGSAKJAPUYYNE-UHFFFAOYSA-NMFCD30490120AKOS030253664SS-4852CS-0067256D73380tert-butyl 2-(4-methoxybenzyl)-3,5-dioxo-2,9-diazaspiro[5.5]undecane-9- carboxylate2-[(4-Methoxyphenyl)methyl]-3,5-dioxo-2,9-diazaspiro[5.5]undecan-9-yl2,2-dimethylpropanoate2,9-Diazaspiro[5.5]undecane-9-carboxylic acid, 2-[(4-methoxyphenyl)methyl]-3,5-dioxo-, 1,1-dimethylethyl ester
Database identifiers
- CAS
1312814-90-6- PubChem CID
- 68314830
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 76.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 626
Physicochemical properties
- Boiling point
- 567.2 · 567.2±50.0 °C(Predicted)
- Density
- 1.21 · 1.21±0.1 g/cm3(Predicted)
- pka
- 7.78 · 7.78±0.20(Predicted)
- HS Code
- 2933998090 · 2933998090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2933998090
Chemistry & industry
Suppliers2 total
Guangzhou Yuheng Pharmaceutical Technology Co., Ltd+8613580539051 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
Related reactions
2 records
Compound notes
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