(1-(5-chloro-4-oxo-4H-3,1-benzoxazin-2-yl)-2-methylpropyl)carbamic acid 1,1-dimethylethyl ester
Basic information
- CAS
108562-43-2- Standard SMILES
CC(C)[C@H](NC(=O)OC(C)(C)C)c1nc2cccc(Cl)c2c(=O)o1- InChIKey
MJHVWIZCSXLBHF-ZDUSSCGKSA-N- Molecular formula
- C17H21ClN2O4
- Average molar mass
- 352.8 g/mol
- Monoisotopic mass
- 352.1189848
Overview
pancreatic elastase inhibitor
Names & identifiers
- Preferred name
- (1-(5-chloro-4-oxo-4H-3,1-benzoxazin-2-yl)-2-methylpropyl)carbamic acid 1,1-dimethylethyl ester
- IUPAC
- tert-butyl N-[(1S)-1-(5-chloro-4-oxo-3,1-benzoxazin-2-yl)-2-methylpropyl]carbamate
- English name
- (1-(5-chloro-4-oxo-4H-3,1-benzoxazin-2-yl)-2-methylpropyl)carbamic acid 1,1-dimethylethyl ester
- Molecular formula
- C17H21ClN2O4
- Molecular weight
- 352.81
Names & synonyms
5-Cobce108562-43-2(1-(5-Chloro-4-oxo-4H-3,1-benzoxazin-2-yl)-2-methylpropyl)carbamic acid 1,1-dimethylethyl esterRefChem:68109tert-butyl N-[(1S)-1-(5-chloro-4-oxo-3,1-benzoxazin-2-yl)-2-methylpropyl]carbamateDTXSID40910775tert-Butyl hydrogen [(1S)-1-(5-chloro-4-oxo-4H-3,1-benzoxazin-2-yl)-2-methylpropyl]carbonimidatetert-Butyl hydrogen [1-(5-chloro-4-oxo-4H-3,1-benzoxazin-2-yl)-2-methylpropyl]carbonimidateCarbamic acid, [1-(5-chloro-4-oxo-4H-3,1-benzoxazin-2-yl)-2-methylpropyl]-, 1,1-dimethylethyl ester, (S)- (9CI)
Database identifiers
- CAS
108562-43-2- PubChem CID
- 196622
- DTXSID
DTXSID40910775
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 77 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 527
Physicochemical properties
- Density
- 1.276 · 1.276±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 11.3 · 11.300±0.46(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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