(2S,3R,4S)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-[(2-hydroxyphenyl)methylamino]oxolan-3-ol

C17H24F2N2O3 — CID 125417119

IUPAC(2S,3R,4S)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-[(2-hydroxyphenyl)methylamino]oxolan-3-ol
SMILESOc1ccccc1CN[C@H]1CO[C@@H](CN2CCC(F)(F)CC2)[C@@H]1O
InChIInChI=1S/C17H24F2N2O3/c18-17(19)5-7-21(8-6-17)10-15-16(23)13(11-24-15)20-9-12-3-1-2-4-14(12)22/h1-4,13,15-16,20,22-23H,5-11H2/t13-,15-,16+/m0/s1
InChIKeyCVPMMTGUTIEZQH-CWRNSKLLSA-N
MW342.39 g/mol
LogP1.34
Rot. Bonds5

About (2S,3R,4S)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-[(2-hydroxyphenyl)methylamino]oxolan-3-ol

(2S,3R,4S)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-[(2-hydroxyphenyl)methylamino]oxolan-3-ol (PubChem CID 125417119) has the molecular formula C17H24F2N2O3 and a molecular weight of 342.39 g/mol. Its IUPAC name is (2S,3R,4S)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-[(2-hydroxyphenyl)methylamino]oxolan-3-ol.

Molecular Properties

Compound Name(2S,3R,4S)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-[(2-hydroxyphenyl)methylamino]oxolan-3-ol
PubChem CID125417119
Molecular FormulaC17H24F2N2O3
Molecular Weight342.39 g/mol
Exact Mass342.18
IUPAC Name(2S,3R,4S)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-[(2-hydroxyphenyl)methylamino]oxolan-3-ol
SMILESOc1ccccc1CN[C@H]1CO[C@@H](CN2CCC(F)(F)CC2)[C@@H]1O
InChIInChI=1S/C17H24F2N2O3/c18-17(19)5-7-21(8-6-17)10-15-16(23)13(11-24-15)20-9-12-3-1-2-4-14(12)22/h1-4,13,15-16,20,22-23H,5-11H2/t13-,15-,16+/m0/s1
InChIKeyCVPMMTGUTIEZQH-CWRNSKLLSA-N
XLogP1.34
TPSA64.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-[(2-hydroxyphenyl)methylamino]oxolan-3-ol?
The IUPAC name of (2S,3R,4S)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-[(2-hydroxyphenyl)methylamino]oxolan-3-ol (CID 125417119) is (2S,3R,4S)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-[(2-hydroxyphenyl)methylamino]oxolan-3-ol.
What is the SMILES notation for (2S,3R,4S)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-[(2-hydroxyphenyl)methylamino]oxolan-3-ol?
The canonical SMILES for (2S,3R,4S)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-[(2-hydroxyphenyl)methylamino]oxolan-3-ol is Oc1ccccc1CN[C@H]1CO[C@@H](CN2CCC(F)(F)CC2)[C@@H]1O.
What is the InChIKey of (2S,3R,4S)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-[(2-hydroxyphenyl)methylamino]oxolan-3-ol?
The InChIKey is CVPMMTGUTIEZQH-CWRNSKLLSA-N. The full InChI is InChI=1S/C17H24F2N2O3/c18-17(19)5-7-21(8-6-17)10-15-16(23)13(11-24-15)20-9-12-3-1-2-4-14(12)22/h1-4,13,15-16,20,22-23H,5-11H2/t13-,15-,16+/m0/s1.
What are the key properties of (2S,3R,4S)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-[(2-hydroxyphenyl)methylamino]oxolan-3-ol?
(2S,3R,4S)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-[(2-hydroxyphenyl)methylamino]oxolan-3-ol has a molecular weight of 342.39 g/mol, XLogP of 1.34, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-[(2-hydroxyphenyl)methylamino]oxolan-3-ol is sourced from PubChem (CID 125417119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).