(2R,3R,4S)-2-[[[(1R)-2-[(2-fluorophenoxy)methoxy]-1-phenylethyl]amino]methyl]pyrrolidine-3,4-diol

C20H25FN2O4 — CID 71455988

IUPAC(2R,3R,4S)-2-[[[(1R)-2-[(2-fluorophenoxy)methoxy]-1-phenylethyl]amino]methyl]pyrrolidine-3,4-diol
SMILESO[C@H]1[C@@H](O)CN[C@@H]1CN[C@@H](COCOc1ccccc1F)c1ccccc1
InChIInChI=1S/C20H25FN2O4/c21-15-8-4-5-9-19(15)27-13-26-12-17(14-6-2-1-3-7-14)22-10-16-20(25)18(24)11-23-16/h1-9,16-18,20,22-25H,10-13H2/t16-,17+,18+,20-/m1/s1
InChIKeyFYORRKSEMNGZQH-DOADOZAASA-N
MW376.43 g/mol
LogP1.20
Rot. Bonds9

About (2R,3R,4S)-2-[[[(1R)-2-[(2-fluorophenoxy)methoxy]-1-phenylethyl]amino]methyl]pyrrolidine-3,4-diol

(2R,3R,4S)-2-[[[(1R)-2-[(2-fluorophenoxy)methoxy]-1-phenylethyl]amino]methyl]pyrrolidine-3,4-diol (PubChem CID 71455988) has the molecular formula C20H25FN2O4 and a molecular weight of 376.43 g/mol. Its IUPAC name is (2R,3R,4S)-2-[[[(1R)-2-[(2-fluorophenoxy)methoxy]-1-phenylethyl]amino]methyl]pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S)-2-[[[(1R)-2-[(2-fluorophenoxy)methoxy]-1-phenylethyl]amino]methyl]pyrrolidine-3,4-diol
PubChem CID71455988
Molecular FormulaC20H25FN2O4
Molecular Weight376.43 g/mol
Exact Mass376.18
IUPAC Name(2R,3R,4S)-2-[[[(1R)-2-[(2-fluorophenoxy)methoxy]-1-phenylethyl]amino]methyl]pyrrolidine-3,4-diol
SMILESO[C@H]1[C@@H](O)CN[C@@H]1CN[C@@H](COCOc1ccccc1F)c1ccccc1
InChIInChI=1S/C20H25FN2O4/c21-15-8-4-5-9-19(15)27-13-26-12-17(14-6-2-1-3-7-14)22-10-16-20(25)18(24)11-23-16/h1-9,16-18,20,22-25H,10-13H2/t16-,17+,18+,20-/m1/s1
InChIKeyFYORRKSEMNGZQH-DOADOZAASA-N
XLogP1.20
TPSA82.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 51.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-2-[[[(1R)-2-[(2-fluorophenoxy)methoxy]-1-phenylethyl]amino]methyl]pyrrolidine-3,4-diol?
The IUPAC name of (2R,3R,4S)-2-[[[(1R)-2-[(2-fluorophenoxy)methoxy]-1-phenylethyl]amino]methyl]pyrrolidine-3,4-diol (CID 71455988) is (2R,3R,4S)-2-[[[(1R)-2-[(2-fluorophenoxy)methoxy]-1-phenylethyl]amino]methyl]pyrrolidine-3,4-diol.
What is the SMILES notation for (2R,3R,4S)-2-[[[(1R)-2-[(2-fluorophenoxy)methoxy]-1-phenylethyl]amino]methyl]pyrrolidine-3,4-diol?
The canonical SMILES for (2R,3R,4S)-2-[[[(1R)-2-[(2-fluorophenoxy)methoxy]-1-phenylethyl]amino]methyl]pyrrolidine-3,4-diol is O[C@H]1[C@@H](O)CN[C@@H]1CN[C@@H](COCOc1ccccc1F)c1ccccc1.
What is the InChIKey of (2R,3R,4S)-2-[[[(1R)-2-[(2-fluorophenoxy)methoxy]-1-phenylethyl]amino]methyl]pyrrolidine-3,4-diol?
The InChIKey is FYORRKSEMNGZQH-DOADOZAASA-N. The full InChI is InChI=1S/C20H25FN2O4/c21-15-8-4-5-9-19(15)27-13-26-12-17(14-6-2-1-3-7-14)22-10-16-20(25)18(24)11-23-16/h1-9,16-18,20,22-25H,10-13H2/t16-,17+,18+,20-/m1/s1.
What are the key properties of (2R,3R,4S)-2-[[[(1R)-2-[(2-fluorophenoxy)methoxy]-1-phenylethyl]amino]methyl]pyrrolidine-3,4-diol?
(2R,3R,4S)-2-[[[(1R)-2-[(2-fluorophenoxy)methoxy]-1-phenylethyl]amino]methyl]pyrrolidine-3,4-diol has a molecular weight of 376.43 g/mol, XLogP of 1.20, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-2-[[[(1R)-2-[(2-fluorophenoxy)methoxy]-1-phenylethyl]amino]methyl]pyrrolidine-3,4-diol is sourced from PubChem (CID 71455988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).