5-[[4-(3-aminopropoxy)piperidin-1-yl]methyl]-3,3-difluorooxolan-2-one

C13H22F2N2O3 — CID 106493075

IUPAC5-[[4-(3-aminopropoxy)piperidin-1-yl]methyl]-3,3-difluorooxolan-2-one
SMILESNCCCOC1CCN(CC2CC(F)(F)C(=O)O2)CC1
InChIInChI=1S/C13H22F2N2O3/c14-13(15)8-11(20-12(13)18)9-17-5-2-10(3-6-17)19-7-1-4-16/h10-11H,1-9,16H2
InChIKeySBNROJSGAXZJQG-UHFFFAOYSA-N
MW292.33 g/mol
LogP0.77
Rot. Bonds6

About 5-[[4-(3-aminopropoxy)piperidin-1-yl]methyl]-3,3-difluorooxolan-2-one

5-[[4-(3-aminopropoxy)piperidin-1-yl]methyl]-3,3-difluorooxolan-2-one (PubChem CID 106493075) has the molecular formula C13H22F2N2O3 and a molecular weight of 292.33 g/mol. Its IUPAC name is 5-[[4-(3-aminopropoxy)piperidin-1-yl]methyl]-3,3-difluorooxolan-2-one.

Molecular Properties

Compound Name5-[[4-(3-aminopropoxy)piperidin-1-yl]methyl]-3,3-difluorooxolan-2-one
PubChem CID106493075
Molecular FormulaC13H22F2N2O3
Molecular Weight292.33 g/mol
Exact Mass292.16
IUPAC Name5-[[4-(3-aminopropoxy)piperidin-1-yl]methyl]-3,3-difluorooxolan-2-one
SMILESNCCCOC1CCN(CC2CC(F)(F)C(=O)O2)CC1
InChIInChI=1S/C13H22F2N2O3/c14-13(15)8-11(20-12(13)18)9-17-5-2-10(3-6-17)19-7-1-4-16/h10-11H,1-9,16H2
InChIKeySBNROJSGAXZJQG-UHFFFAOYSA-N
XLogP0.77
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3-aminopropoxy)piperidin-1-yl]methyl]-3,3-difluorooxolan-2-one?
The IUPAC name of 5-[[4-(3-aminopropoxy)piperidin-1-yl]methyl]-3,3-difluorooxolan-2-one (CID 106493075) is 5-[[4-(3-aminopropoxy)piperidin-1-yl]methyl]-3,3-difluorooxolan-2-one.
What is the SMILES notation for 5-[[4-(3-aminopropoxy)piperidin-1-yl]methyl]-3,3-difluorooxolan-2-one?
The canonical SMILES for 5-[[4-(3-aminopropoxy)piperidin-1-yl]methyl]-3,3-difluorooxolan-2-one is NCCCOC1CCN(CC2CC(F)(F)C(=O)O2)CC1.
What is the InChIKey of 5-[[4-(3-aminopropoxy)piperidin-1-yl]methyl]-3,3-difluorooxolan-2-one?
The InChIKey is SBNROJSGAXZJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2N2O3/c14-13(15)8-11(20-12(13)18)9-17-5-2-10(3-6-17)19-7-1-4-16/h10-11H,1-9,16H2.
What are the key properties of 5-[[4-(3-aminopropoxy)piperidin-1-yl]methyl]-3,3-difluorooxolan-2-one?
5-[[4-(3-aminopropoxy)piperidin-1-yl]methyl]-3,3-difluorooxolan-2-one has a molecular weight of 292.33 g/mol, XLogP of 0.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(3-aminopropoxy)piperidin-1-yl]methyl]-3,3-difluorooxolan-2-one is sourced from PubChem (CID 106493075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).