Benzyl 2-{[(2-methoxy-1-methyl-2-oxoethyl)amino]carbonyl}-1-pyrrolidinecarboxylate
Basic information
- CAS
3505-84-8- Standard SMILES
COC(=O)C(C)NC(=O)C1CCCN1C(=O)OCc1ccccc1- InChIKey
WZEHNUMRTRKLTC-UHFFFAOYSA-N- Molecular formula
- C17H22N2O5
- Average molar mass
- 334.4 g/mol
- Monoisotopic mass
- 334.15287181
Names & identifiers
- Preferred name
- Benzyl 2-{[(2-methoxy-1-methyl-2-oxoethyl)amino]carbonyl}-1-pyrrolidinecarboxylate
- IUPAC
- benzyl 2-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
- English name
- 1-Pyrrolidinecarboxylic acid, 2-[(1-carboxyethyl)carbamoyl]-, 1-benzyl 2-methyl ester (7CI,8CI)
- Molecular formula
- C17H22N2O5
- Molecular weight
- 334.37
Names & synonyms
DTXSID201127712AKOS024338049benzyl 2-{[(2-methoxy-1-methyl-2-oxoethyl)amino]carbonyl}-1-pyrrolidinecarboxylate3505-84-8Methyl 1-[(benzyloxy)carbonyl]prolylalaninate1-Pyrrolidinecarboxylic acid, 2-[(1-carboxyethyl)carbamoyl]-, 1-benzyl 2-methyl ester1-Pyrrolidinecarboxylic acid, 2-[(1-carboxyethyl)carbamoyl]-, 1-benzyl 2-methyl ester (7CI,8CI)
Database identifiers
- CAS
3505-84-8- PubChem CID
- 4092929
- DTXSID
DTXSID201127712
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 84.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 462
Physicochemical properties
- Boiling point
- 512.6 · 512.6±50.0 °C(Predicted)
- Density
- 1.231 · 1.231±0.06 g/cm3(Predicted)
- pka
- 13.69 · 13.69±0.20(Predicted)
Related reactions
1 records
Compound notes
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