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

C13H18FNO4 — CID 44585398

IUPAC(2R,3S,4S,5R)-2-[[(3-fluorophenyl)methylamino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@H](CNCc2cccc(F)c2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H18FNO4/c14-9-3-1-2-8(4-9)5-15-6-10-12(17)13(18)11(7-16)19-10/h1-4,10-13,15-18H,5-7H2/t10-,11-,12-,13-/m1/s1
InChIKeyMXNDKVYHHPCMBP-FDYHWXHSSA-N
MW271.29 g/mol
LogP-0.60
Rot. Bonds5

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

(2R,3S,4S,5R)-2-[[(3-fluorophenyl)methylamino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 44585398) has the molecular formula C13H18FNO4 and a molecular weight of 271.29 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2-[[(3-fluorophenyl)methylamino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4S,5R)-2-[[(3-fluorophenyl)methylamino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID44585398
Molecular FormulaC13H18FNO4
Molecular Weight271.29 g/mol
Exact Mass271.12
IUPAC Name(2R,3S,4S,5R)-2-[[(3-fluorophenyl)methylamino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@H](CNCc2cccc(F)c2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H18FNO4/c14-9-3-1-2-8(4-9)5-15-6-10-12(17)13(18)11(7-16)19-10/h1-4,10-13,15-18H,5-7H2/t10-,11-,12-,13-/m1/s1
InChIKeyMXNDKVYHHPCMBP-FDYHWXHSSA-N
XLogP-0.60
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 5-0.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-2-[[(3-fluorophenyl)methylamino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4S,5R)-2-[[(3-fluorophenyl)methylamino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 44585398) is (2R,3S,4S,5R)-2-[[(3-fluorophenyl)methylamino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4S,5R)-2-[[(3-fluorophenyl)methylamino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4S,5R)-2-[[(3-fluorophenyl)methylamino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1O[C@H](CNCc2cccc(F)c2)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5R)-2-[[(3-fluorophenyl)methylamino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is MXNDKVYHHPCMBP-FDYHWXHSSA-N. The full InChI is InChI=1S/C13H18FNO4/c14-9-3-1-2-8(4-9)5-15-6-10-12(17)13(18)11(7-16)19-10/h1-4,10-13,15-18H,5-7H2/t10-,11-,12-,13-/m1/s1.
What are the key properties of (2R,3S,4S,5R)-2-[[(3-fluorophenyl)methylamino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3S,4S,5R)-2-[[(3-fluorophenyl)methylamino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 271.29 g/mol, XLogP of -0.60, 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-fluorophenyl)methylamino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 44585398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).