Benzyl 5-oxopyrrolidine-2-carboxylate
Basic information
- CAS
60555-57-9- Standard SMILES
O=C1CCC(C(=O)OCc2ccccc2)N1- InChIKey
NVKOCDGGRHAHOJ-UHFFFAOYSA-N- Molecular formula
- C12H13NO3
- Average molar mass
- 219.24 g/mol
- Monoisotopic mass
- 219.08954328
Overview
See also: Benzyl 5-oxoprolinate (annotation moved to).
Names & identifiers
- Preferred name
- Benzyl 5-oxopyrrolidine-2-carboxylate
- IUPAC
- benzyl 5-oxopyrrolidine-2-carboxylate
- English name
- benzyl 5-oxoprolinate
- Molecular formula
- C12H13NO3
- Molecular weight
- 219.24
Names & synonyms
benzyl 5-oxopyrrolidine-2-carboxylate60555-57-9MFCD03654596EINECS 262-291-2L-Pyroglutamic Acid Benzyl EsterPROLINE, 5-OXO-, PHENYLMETHYL ESTEREnamine_003588Oprea1_130188MLS000564812pyroglutamic acid benzyl esterSCHEMBL8418685-Oxoproline phenylmethyl ester
Show more names
BENZYL PCAbenzyl 5-oxoprolinate(2S)-5-Oxo-2α-pyrrolidinecarboxylic acid benzyl ester
CHEMBL1313337DTXSID00975966HMS1404D02HMS2442F21LKA95161benzyl5-oxopyrrolidine-2-carboxylateAB8226benzyl 5-oxo-2-pyrrolidinecarboxylate
Database identifiers
- CAS
60555-57-9- PubChem CID
- 108474
- DTXSID
DTXSID00975966- ChEMBL
CHEMBL1313337- Nikkaji
- J1.512.595K
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 55.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 271
Physicochemical properties
- Melting point
- 50 · 50-51 °C
- Boiling point
- 202 · 202-204 °C(Press: 2 Torr)
- Density
- 1.221 · 1.221±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 14.617 · 14.617±0.40(predicted)
- Cosmetics Ingredients Functions
- HUMECTANT
- FDA UNII
- 14 HJ3HZ · OUS14HJ3HZ
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- 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.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
3 records
Compound notes
Loading…