Basic information
- CAS
28493-86-9- Standard SMILES
O=C(CCCNC(=O)OCc1ccccc1)Oc1ccc([N+](=O)[O-])cc1- InChIKey
KRQFWXDSIWPJRF-UHFFFAOYSA-N- Molecular formula
- C18H18N2O6
- Average molar mass
- 358.3 g/mol
- Monoisotopic mass
- 358.1164863
Names & identifiers
- Preferred name
- 4-Nitrophenyl 4-{[(benzyloxy)carbonyl]amino}butanoate
- IUPAC
- (4-nitrophenyl) 4-(phenylmethoxycarbonylamino)butanoate
Names & synonyms
28493-86-9NSC 1200054-nitrophenyl 4-{[(benzyloxy)carbonyl]amino}butanoateNSC120005SCHEMBL11415434DTXSID80297996NSC-12000510.14272/KRQFWXDSIWPJRF-UHFFFAOYSA-Ndoi:10.14272/KRQFWXDSIWPJRF-UHFFFAOYSA-N
Database identifiers
- CAS
28493-86-9- PubChem CID
- 274166
- DTXSID
DTXSID80297996
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 110 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 9
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 465
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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