(2R,3S,4S,5R)-2-[[(3,4-dichlorophenyl)methylamino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol

C13H17Cl2NO4 — CID 44585399

IUPAC(2R,3S,4S,5R)-2-[[(3,4-dichlorophenyl)methylamino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@H](CNCc2ccc(Cl)c(Cl)c2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H17Cl2NO4/c14-8-2-1-7(3-9(8)15)4-16-5-10-12(18)13(19)11(6-17)20-10/h1-3,10-13,16-19H,4-6H2/t10-,11-,12-,13-/m1/s1
InChIKeyVLSCPWITCNYPCV-FDYHWXHSSA-N
MW322.19 g/mol
LogP0.56
Rot. Bonds5

About (2R,3S,4S,5R)-2-[[(3,4-dichlorophenyl)methylamino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3S,4S,5R)-2-[[(3,4-dichlorophenyl)methylamino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 44585399) has the molecular formula C13H17Cl2NO4 and a molecular weight of 322.19 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2-[[(3,4-dichlorophenyl)methylamino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4S,5R)-2-[[(3,4-dichlorophenyl)methylamino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID44585399
Molecular FormulaC13H17Cl2NO4
Molecular Weight322.19 g/mol
Exact Mass321.05
IUPAC Name(2R,3S,4S,5R)-2-[[(3,4-dichlorophenyl)methylamino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@H](CNCc2ccc(Cl)c(Cl)c2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H17Cl2NO4/c14-8-2-1-7(3-9(8)15)4-16-5-10-12(18)13(19)11(6-17)20-10/h1-3,10-13,16-19H,4-6H2/t10-,11-,12-,13-/m1/s1
InChIKeyVLSCPWITCNYPCV-FDYHWXHSSA-N
XLogP0.56
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.19
LogP ≤ 50.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2R,3S,4S,5R)-2-[[(3,4-dichlorophenyl)methylamino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Related Compounds

(2R,3S,4S,5R)-2-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 44585225
(2R,3S,4S,5R)-2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 44585226
(2R,3S,4S,5R)-2-[[(2,4-dichlorophenyl)methylamino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 44585400
(2R,3S,4S,5R)-2-[[(3-chlorophenyl)methylamino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 44585401
(2R,3S,4S,5R)-2-[[(4-chlorophenyl)methylamino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 44585402
(2R,3S,4S,5R)-2-[[(2-chlorophenyl)methylamino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 44585403
(2S,3R,4R,5S,6R)-2-[[(2,4-dichlorophenyl)methylamino]methyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71770445
(2S,3R,4R,5S,6R)-2-[[(3,4-dichlorophenyl)methylamino]methyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71770446
(2R,3S,5S)-2-[[(4-chlorophenyl)methylamino]methyl]-6-methoxyoxane-3,4,5-triol
CID 72836879
(2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-morpholin-4-yloxolan-3-ol
CID 28961344
(2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)oxolan-3-ol
CID 28961508
(2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-pyrrolidin-1-yloxolan-3-ol
CID 28961573

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-2-[[(3,4-dichlorophenyl)methylamino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4S,5R)-2-[[(3,4-dichlorophenyl)methylamino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 44585399) is (2R,3S,4S,5R)-2-[[(3,4-dichlorophenyl)methylamino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4S,5R)-2-[[(3,4-dichlorophenyl)methylamino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4S,5R)-2-[[(3,4-dichlorophenyl)methylamino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1O[C@H](CNCc2ccc(Cl)c(Cl)c2)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5R)-2-[[(3,4-dichlorophenyl)methylamino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is VLSCPWITCNYPCV-FDYHWXHSSA-N. The full InChI is InChI=1S/C13H17Cl2NO4/c14-8-2-1-7(3-9(8)15)4-16-5-10-12(18)13(19)11(6-17)20-10/h1-3,10-13,16-19H,4-6H2/t10-,11-,12-,13-/m1/s1.
What are the key properties of (2R,3S,4S,5R)-2-[[(3,4-dichlorophenyl)methylamino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3S,4S,5R)-2-[[(3,4-dichlorophenyl)methylamino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 322.19 g/mol, XLogP of 0.56, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-2-[[(3,4-dichlorophenyl)methylamino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 44585399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).