(3R,4R,5S)-5-(difluoromethyl)-1-prop-2-enylpiperidine-3,4-diol

C9H15F2NO2 — CID 51356753

IUPAC(3R,4R,5S)-5-(difluoromethyl)-1-prop-2-enylpiperidine-3,4-diol
SMILESC=CCN1C[C@@H](O)[C@H](O)[C@@H](C(F)F)C1
InChIInChI=1S/C9H15F2NO2/c1-2-3-12-4-6(9(10)11)8(14)7(13)5-12/h2,6-9,13-14H,1,3-5H2/t6-,7+,8+/m0/s1
InChIKeyKVTQNJLVDOTKRW-XLPZGREQSA-N
MW207.22 g/mol
LogP0.09
Rot. Bonds3

About (3R,4R,5S)-5-(difluoromethyl)-1-prop-2-enylpiperidine-3,4-diol

(3R,4R,5S)-5-(difluoromethyl)-1-prop-2-enylpiperidine-3,4-diol (PubChem CID 51356753) has the molecular formula C9H15F2NO2 and a molecular weight of 207.22 g/mol. Its IUPAC name is (3R,4R,5S)-5-(difluoromethyl)-1-prop-2-enylpiperidine-3,4-diol.

Molecular Properties

Compound Name(3R,4R,5S)-5-(difluoromethyl)-1-prop-2-enylpiperidine-3,4-diol
PubChem CID51356753
Molecular FormulaC9H15F2NO2
Molecular Weight207.22 g/mol
Exact Mass207.11
IUPAC Name(3R,4R,5S)-5-(difluoromethyl)-1-prop-2-enylpiperidine-3,4-diol
SMILESC=CCN1C[C@@H](O)[C@H](O)[C@@H](C(F)F)C1
InChIInChI=1S/C9H15F2NO2/c1-2-3-12-4-6(9(10)11)8(14)7(13)5-12/h2,6-9,13-14H,1,3-5H2/t6-,7+,8+/m0/s1
InChIKeyKVTQNJLVDOTKRW-XLPZGREQSA-N
XLogP0.09
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.22
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-5-(difluoromethyl)-1-prop-2-enylpiperidine-3,4-diol?
The IUPAC name of (3R,4R,5S)-5-(difluoromethyl)-1-prop-2-enylpiperidine-3,4-diol (CID 51356753) is (3R,4R,5S)-5-(difluoromethyl)-1-prop-2-enylpiperidine-3,4-diol.
What is the SMILES notation for (3R,4R,5S)-5-(difluoromethyl)-1-prop-2-enylpiperidine-3,4-diol?
The canonical SMILES for (3R,4R,5S)-5-(difluoromethyl)-1-prop-2-enylpiperidine-3,4-diol is C=CCN1C[C@@H](O)[C@H](O)[C@@H](C(F)F)C1.
What is the InChIKey of (3R,4R,5S)-5-(difluoromethyl)-1-prop-2-enylpiperidine-3,4-diol?
The InChIKey is KVTQNJLVDOTKRW-XLPZGREQSA-N. The full InChI is InChI=1S/C9H15F2NO2/c1-2-3-12-4-6(9(10)11)8(14)7(13)5-12/h2,6-9,13-14H,1,3-5H2/t6-,7+,8+/m0/s1.
What are the key properties of (3R,4R,5S)-5-(difluoromethyl)-1-prop-2-enylpiperidine-3,4-diol?
(3R,4R,5S)-5-(difluoromethyl)-1-prop-2-enylpiperidine-3,4-diol has a molecular weight of 207.22 g/mol, XLogP of 0.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-5-(difluoromethyl)-1-prop-2-enylpiperidine-3,4-diol is sourced from PubChem (CID 51356753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).