Tert-butyl 3-(2-ethoxy-2-oxoacetyl)-4-oxopiperidine-1-carboxylate
Basic information
- CAS
518990-24-4- Standard SMILES
CCOC(=O)C(=O)C1CN(C(=O)OC(C)(C)C)CCC1=O- InChIKey
RSNKXJXWNHBZEU-UHFFFAOYSA-N- Molecular formula
- C14H21NO6
- Average molar mass
- 299.32 g/mol
- Monoisotopic mass
- 299.13688739
Names & identifiers
- Preferred name
- Tert-butyl 3-(2-ethoxy-2-oxoacetyl)-4-oxopiperidine-1-carboxylate
- IUPAC
- tert-butyl 3-(2-ethoxy-2-oxoacetyl)-4-oxopiperidine-1-carboxylate
- English name
- 3-Ethoxyoxalyl-4-oxopiperidine-1-carboxylic acid tert-butyl ester
- Molecular formula
- C14H21NO6
- Molecular weight
- 299.32
Names & synonyms
TERT-BUTYL 3-(2-ETHOXY-2-OXOACETYL)-4-OXOPIPERIDINE-1-CARBOXYLATERefChem:892887868-334-7518990-24-4ETHYL 2-OXO-2-(1-BOC-4-OXO-3-PIPERIDYL)ACETATE(1-BOC-4-OXO-PIPERIDIN-3-YL)-OXO-ACETIC ACID ETHYL ESTERMFCD12912641tert-butyl 3-(2-ethoxy-2-oxo-acetyl)-4-oxo-piperidine-1-carboxylate1-[(1,1-Dimethylethoxy)carbonyl]-?,4-dioxo-3-piperidineacetic Acid Ethyl EsterSCHEMBL4760227DTXSID60678108RSNKXJXWNHBZEU-UHFFFAOYSA-N
Show more names
3-Ethoxyoxalyl-4-oxopiperidine-1-carboxylic acid tert-butyl ester3-Ethoxycarbonyl-4-oxo-piperidine-1-carboxylic acid tert-butyl ester3-Piperidineacetic acid, 1-[(1,1-dimethylethoxy)carbonyl]-α,4-dioxo-, ethyl ester3-Piperidineacetic acid, 1-[(1,1-diMethylethoxy)carbonyl]-a,4-dioxo-, ethyl ester
AKOS016005304AB66407CS-W003839AS-30205SY019939DB-351412EN300-126455F229397
Database identifiers
- CAS
518990-24-4- PubChem CID
- 49760112
- DTXSID
DTXSID60678108- EC Number
- 868-334-7
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 90 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 451
Physicochemical properties
- Boiling point
- 420.1 · 420.1±45.0 °C(Predicted)
- Density
- 1.202 · 1.202
- storage temp.
- 2 · 2-8°C
- form
- Oil
- pka
- 7.25 · 7.25±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P270-P271-P280-P301+P312+P330-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P264-P270-P271-P280-P301+P312+P330-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P501
Chemistry & industry
Applications
Uses3-Ethoxyoxalyl-4-oxopiperidine-1-carboxylic Acid tert-Butyl Ester is used in the synthesis of Clopidogrel (C587250), an antithrombotic agent.
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Related reactions
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Compound notes
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