N-Methyl-1,4-dideoxy-1,4-imino-D-mannitol

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Basic information

CAS: 117894-13-0
Standard SMILES: CN1C[C@@H](O)[C@@H](O)[C@H]1[C@@H](O)CO
InChIKey: RVHKEUIYGMIGOM-XZBKPIIZSA-N
Molecular formula: C7H15NO4
Average molar mass: 177.2 g/mol
Monoisotopic mass: 177.10010796

Names & identifiers

Preferred name: N-Methyl-1,4-dideoxy-1,4-imino-D-mannitol
IUPAC: (2R,3S,4R)-2-[(1R)-1,2-dihydroxyethyl]-1-methylpyrrolidine-3,4-diol

Names & synonyms

MeDIMN-Methyl-1,4-dideoxy-1,4-imino-D-mannitol117894-13-03,4-Pyrrolidinediol, 2-((1S)-1,2-dihydroxyethyl)-, (2R,3S,4R)-3,4-Pyrrolidinediol, 2-(1,2-dihydroxyethyl)-1-methyl-, (2R-(2a(S),3a,4a))-3,4-Pyrrolidinediol, 2-[(1S)-1,2-dihydroxyethyl]-, (2R,3S,4R)-SCHEMBL29519038DTXSID40922570(2R,3S,4R)-2-[(1R)-1,2-dihydroxyethyl]-1-methylpyrrolidine-3,4-diol2-(1,2-Dihydroxyethyl)-1-methylpyrrolidine-3,4-diol(2R,3S,4R)-2-[(1R)-1,2-dihydroxyethyl]-1-methyl-pyrrolidine-3,4-diol3,4-Pyrrolidinediol, 2-(1,2-dihydroxyethyl)-1-methyl-, [2R-[2a(S*),3a,4a]]-

Database identifiers

CAS: 117894-13-0
PubChem CID: 451996
DTXSID: DTXSID40922570

Properties

Computed structural properties

XLogP: -1.9
Topological polar surface area: 84.2 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 154

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Compound notes

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