N-Benzyl-1,4-dideoxy-1,4-imino-D-allitol

HCID 452014

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Basic information

CAS: 117770-11-3
Standard SMILES: OC[C@H](O)[C@@H]1[C@@H](O)[C@@H](O)CN1Cc1ccccc1
InChIKey: GJXFUTMBLXCJRJ-RVMXOQNASA-N
Molecular formula: C13H19NO4
Average molar mass: 253.29 g/mol
Monoisotopic mass: 253.13140809

Names & identifiers

Preferred name: N-Benzyl-1,4-dideoxy-1,4-imino-D-allitol
IUPAC: (2R,3R,4S)-1-benzyl-2-[(1R)-1,2-dihydroxyethyl]pyrrolidine-3,4-diol

Names & synonyms

BzDIAN-Benzyl-1,4-dideoxy-1,4-imino-D-allitol117770-11-3(2R,3R,4S)-1-benzyl-2-[(1R)-1,2-dihydroxyethyl]pyrrolidine-3,4-diol3,4-Pyrrolidinediol, 2-(1,2-dihydroxyethyl)-1-(phenylmethyl)-, (2R-(2alpha(S*),3beta,4beta))-DTXSID20151907117770-20-43,4-Pyrrolidinediol, 2-(1,2-dihydroxyethyl)-1-(phenylmethyl)-, [2R-[2.alpha.(S*),3.beta.,4.beta.]]-

Database identifiers

CAS: 117770-11-3
PubChem CID: 452014
DTXSID: DTXSID20151907

Properties

Computed structural properties

XLogP: -0.4
Topological polar surface area: 84.2 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 5
Rotatable bonds: 4
Heavy atoms: 18
Formal charge: 0
Complexity: 257

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