Basic information
- CAS
874163-00-5- Standard SMILES
CC(C)(C)OC(=O)N1C[C@H](NC(=O)OCc2ccccc2)C[C@H]1C(=O)O- InChIKey
KFRRDHBQRJQRRO-KGLIPLIRSA-N- Molecular formula
- C18H24N2O6
- Average molar mass
- 364.4 g/mol
- Monoisotopic mass
- 364.16343649
Names & identifiers
- Preferred name
- (2S,4R)-4-(((benzyloxy)carbonyl)amino)-1-((tert-butoxy)carbonyl)pyrrolidine-2-carboxylic acid
- IUPAC
- (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carboxylic acid
- English name
- Tert-Butyl (2-(((Benzyloxy)Carbonyl)Amino)Ethyl)(2-Hydroxyethyl)Carbamate
- Molecular formula
- C18H24N2O6
- Molecular weight
- 364.39
Names & synonyms
(2S,4R)-4-{[(benzyloxy)carbonyl]amino}-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carboxylic acid1-(1,1-Dimethylethyl) (2S,4R)-4-[[(phenylmethoxy)carbonyl]amino]-1,2-pyrrolidinedicarboxylate(2S,4R)-4-(((benzyloxy)carbonyl)amino)-1-((tert-butoxy)carbonyl)pyrrolidine-2-carboxylic acid1-(1,1-Dimethylethyl) (2S,4R)-4-(((phenylmethoxy)carbonyl)amino)-1,2-pyrrolidinedicarboxylateRefChem:398935892-573-6874163-00-5MFCD22418950(2S,4R)-4-(((BENZYLOXY)CARBONYL)AMINO)-1-(TERT-BUTOXYCARBONYL)PYRROLIDINE-2-CARBOXYLIC ACID(2S,4R)-4-(benzyloxycarbonylamino)-1-(tert-butoxycarbonyl)pyrrolidine-2-carboxylic acid1,2-Pyrrolidinedicarboxylic acid, 4-[[(phenylmethoxy)carbonyl]amino]-,1-(1,1-dimethylethyl) ester, (2S,4R)-SCHEMBL1374899
Show more names
(4R)-1-Boc-4-(Cbz-amino)-L-proline(2S,4R)-N-Boc-4-Cbz-amino-L-prolineN1-Cbz-N2-Boc-N2-(2-hydroxyethyl)-1,2-ethanediamine(2S,4R)-1-Boc-4-(Cbz-amino)pyrrolidine-2-carboxylic Acid
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 105 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 524
Physicochemical properties
- Melting point
- 69 · 69-71 °C
- Boiling point
- 550.3 · 550.3±50.0 °C(Predicted)
- Density
- 1.28 · 1.28±0.1 g/cm3(Predicted)
- pka
- 3.83 · 3.83±0.40(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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 CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers6 total
韶远科技（上海）有限公司4000665055 · [email protected]
上海铱鑫医药科技有限公司13671725141 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
上海平果医药科技有限公司021-20432229 · [email protected]
苏州爱玛特生物科技有限公司0512-56316828 400-867-5858;400-867-5858 · [email protected]
Accela ChemBio Inc.+1-858-6993322 +86-18019713315 · [email protected]
Related reactions
2 records
Compound notes
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