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

C16H22F2N2O3 — CID 125417495

IUPAC(2S,3R,4S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[(2-hydroxyphenyl)methylamino]oxolan-3-ol
SMILESOc1ccccc1CN[C@H]1CO[C@@H](CN2CCC(F)(F)C2)[C@@H]1O
InChIInChI=1S/C16H22F2N2O3/c17-16(18)5-6-20(10-16)8-14-15(22)12(9-23-14)19-7-11-3-1-2-4-13(11)21/h1-4,12,14-15,19,21-22H,5-10H2/t12-,14-,15+/m0/s1
InChIKeyWLAXFJNVCPAIKE-AEGPPILISA-N
MW328.36 g/mol
LogP0.95
Rot. Bonds5

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

(2S,3R,4S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[(2-hydroxyphenyl)methylamino]oxolan-3-ol (PubChem CID 125417495) has the molecular formula C16H22F2N2O3 and a molecular weight of 328.36 g/mol. Its IUPAC name is (2S,3R,4S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[(2-hydroxyphenyl)methylamino]oxolan-3-ol.

Molecular Properties

Compound Name(2S,3R,4S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[(2-hydroxyphenyl)methylamino]oxolan-3-ol
PubChem CID125417495
Molecular FormulaC16H22F2N2O3
Molecular Weight328.36 g/mol
Exact Mass328.16
IUPAC Name(2S,3R,4S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[(2-hydroxyphenyl)methylamino]oxolan-3-ol
SMILESOc1ccccc1CN[C@H]1CO[C@@H](CN2CCC(F)(F)C2)[C@@H]1O
InChIInChI=1S/C16H22F2N2O3/c17-16(18)5-6-20(10-16)8-14-15(22)12(9-23-14)19-7-11-3-1-2-4-13(11)21/h1-4,12,14-15,19,21-22H,5-10H2/t12-,14-,15+/m0/s1
InChIKeyWLAXFJNVCPAIKE-AEGPPILISA-N
XLogP0.95
TPSA64.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 50.95
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-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[(2-hydroxyphenyl)methylamino]oxolan-3-ol?
The IUPAC name of (2S,3R,4S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[(2-hydroxyphenyl)methylamino]oxolan-3-ol (CID 125417495) is (2S,3R,4S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[(2-hydroxyphenyl)methylamino]oxolan-3-ol.
What is the SMILES notation for (2S,3R,4S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[(2-hydroxyphenyl)methylamino]oxolan-3-ol?
The canonical SMILES for (2S,3R,4S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[(2-hydroxyphenyl)methylamino]oxolan-3-ol is Oc1ccccc1CN[C@H]1CO[C@@H](CN2CCC(F)(F)C2)[C@@H]1O.
What is the InChIKey of (2S,3R,4S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[(2-hydroxyphenyl)methylamino]oxolan-3-ol?
The InChIKey is WLAXFJNVCPAIKE-AEGPPILISA-N. The full InChI is InChI=1S/C16H22F2N2O3/c17-16(18)5-6-20(10-16)8-14-15(22)12(9-23-14)19-7-11-3-1-2-4-13(11)21/h1-4,12,14-15,19,21-22H,5-10H2/t12-,14-,15+/m0/s1.
What are the key properties of (2S,3R,4S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[(2-hydroxyphenyl)methylamino]oxolan-3-ol?
(2S,3R,4S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[(2-hydroxyphenyl)methylamino]oxolan-3-ol has a molecular weight of 328.36 g/mol, XLogP of 0.95, 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-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[(2-hydroxyphenyl)methylamino]oxolan-3-ol is sourced from PubChem (CID 125417495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).