Basic information
- CAS
144978-35-8- Standard SMILES
CCOC(=O)[C@H]1CCC(=O)N1C(=O)OC(C)(C)C- InChIKey
YWWWGFSJHCFVOW-MRVPVSSYSA-N- Molecular formula
- C12H19NO5
- Average molar mass
- 257.28 g/mol
- Monoisotopic mass
- 257.12632271
Names & identifiers
- Preferred name
- 1-Boc-D-Pyroglutamic acid ethyl ester
- IUPAC
- 1-O-tert-butyl 2-O-ethyl (2R)-5-oxopyrrolidine-1,2-dicarboxylate
- English name
- 1-BOC-D-PYROGLUTAMIC ACID ETHYL ESTER
- Molecular formula
- C12H19NO5
- Molecular weight
- 257.28
Names & synonyms
144978-35-81-Boc-D-Pyroglutamic acid ethyl esterDTXSID60356252RefChem:228209DTXCID70307311Ethyl Boc-D-pyroglutamateBoc-D-Pyr-OEtEthyl Boc-D-PyroglutamateMFCD09261329Ethyl N-(tert-Butoxycarbonyl)-D-pyroglutamate1-O-tert-butyl 2-O-ethyl (2R)-5-oxopyrrolidine-1,2-dicarboxylateO1-tert-butyl O2-ethyl (2R)-5-oxopyrrolidine-1,2-dicarboxylate
Show more names
1-(tert-butyl) 2-ethyl (R)-5-oxopyrrolidine-1,2-dicarboxylateBoc-D-Pyroglutanic acid ethyl esterBoc-D-PyrogBoc-D-PyrogLBOC-D-Pyr.OetBoc-D-ethyl pyroglutamate
1-tert-butyl 2-ethyl (2R)-5-oxopyrrolidine-1,2-dicarboxylate(R)-5-OXO-PYRROLIDINE-1,2-DICARBOXYLIC ACID 1-TERT-BUTYL ESTER 2-ETHYL ESTER1,2-PYRROLIDINEDICARBOXYLIC ACID, 5-OXO-, 1-(1,1-DIMETHYLETHYL) 2-ETHYL ESTER, (2R)-(R)-1-TERT-BUTYL 2-ETHYL 5-OXOPYRROLIDINE-1,2-DICARBOXYLATE(R)-1-(tert-Butoxycarbonyl)-5-oxopyrrolidine-2-carboxylic Acid Ethyl Ester1-(1,1-dimethylethyl) 2-ethyl (2R)-5-oxo-1,2-pyrrolidinedicarboxylateDZF96M8CYAEthyl N-Boc-D-pyroglutamate
Database identifiers
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 72.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 358
Physicochemical properties
- Melting point
- 54 to · 54.0 to 58.0 °C
- Boiling point
- 375 · 375.0±35.0 °C(Predicted)
- Density
- 1.182 · 1.182±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- form
- powder to crystal
- pka
- -4.15 · -4.15±0.40(Predicted)
- color
- White to Almost white
- optical activity
- Consistent with structure
- InChI
- InChI=1S/C12H19NO5/c1-5-17-10(15)8-6-7-9(14)13(8)11(16)18-12(2,3)4/h8H,5-7H2,1-4H3/t8-/m1/s1
- InChIKey
- YWWWGFSJHCFVOW-MRVPVSSYSA-N
- SMILES
- N1(C(OC(C)(C)C)=O)C(=O)CC[C@@H]1C(OCC)=O
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
Safety & regulation
Safety data
- hs_code
- 2933.79.8500
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
Uses1-Boc-D-Pyroglutamic acid ethyl ester is a crucial compound that could be used as a pharmaceutical intermediate in pharmaceutical synthesis and scientific research. It could synthesise (2S,5S)-N-Boc-5-methylpyrrolidine-2-carboxylic acid.
Upstream & downstream products
Upstream raw materials
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
Baoji Guokang Healthchem co.,ltd
Related reactions
29 records
Compound notes
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