N-[(2R,3S,4R,5R)-3,4-dihydroxy-5-methylpiperidin-1-ium-2-yl]-2,2,2-trifluoroacetamide chloride

C8H14ClF3N2O3 — CID 10802588

IUPACN-[(2R,3S,4R,5R)-3,4-dihydroxy-5-methylpiperidin-1-ium-2-yl]-2,2,2-trifluoroacetamide chloride
SMILESC[C@@H]1C[NH2+][C@@H](NC(=O)C(F)(F)F)[C@H](O)[C@@H]1O.[Cl-]
InChIInChI=1S/C8H13F3N2O3.ClH/c1-3-2-12-6(5(15)4(3)14)13-7(16)8(9,10)11;/h3-6,12,14-15H,2H2,1H3,(H,13,16);1H/t3-,4-,5-,6+;/m1./s1
InChIKeyVVPINUGWHROPGB-ILLHIODVSA-N
MW278.66 g/mol
LogP-5.07
Rot. Bonds1

About N-[(2R,3S,4R,5R)-3,4-dihydroxy-5-methylpiperidin-1-ium-2-yl]-2,2,2-trifluoroacetamide chloride

N-[(2R,3S,4R,5R)-3,4-dihydroxy-5-methylpiperidin-1-ium-2-yl]-2,2,2-trifluoroacetamide chloride (PubChem CID 10802588) has the molecular formula C8H14ClF3N2O3 and a molecular weight of 278.66 g/mol. Its IUPAC name is N-[(2R,3S,4R,5R)-3,4-dihydroxy-5-methylpiperidin-1-ium-2-yl]-2,2,2-trifluoroacetamide chloride.

Molecular Properties

Compound NameN-[(2R,3S,4R,5R)-3,4-dihydroxy-5-methylpiperidin-1-ium-2-yl]-2,2,2-trifluoroacetamide chloride
PubChem CID10802588
Molecular FormulaC8H14ClF3N2O3
Molecular Weight278.66 g/mol
Exact Mass278.06
IUPAC NameN-[(2R,3S,4R,5R)-3,4-dihydroxy-5-methylpiperidin-1-ium-2-yl]-2,2,2-trifluoroacetamide chloride
SMILESC[C@@H]1C[NH2+][C@@H](NC(=O)C(F)(F)F)[C@H](O)[C@@H]1O.[Cl-]
InChIInChI=1S/C8H13F3N2O3.ClH/c1-3-2-12-6(5(15)4(3)14)13-7(16)8(9,10)11;/h3-6,12,14-15H,2H2,1H3,(H,13,16);1H/t3-,4-,5-,6+;/m1./s1
InChIKeyVVPINUGWHROPGB-ILLHIODVSA-N
XLogP-5.07
TPSA86.17 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.66
LogP ≤ 5-5.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S,4R,5R)-3,4-dihydroxy-5-methylpiperidin-1-ium-2-yl]-2,2,2-trifluoroacetamide chloride?
The IUPAC name of N-[(2R,3S,4R,5R)-3,4-dihydroxy-5-methylpiperidin-1-ium-2-yl]-2,2,2-trifluoroacetamide chloride (CID 10802588) is N-[(2R,3S,4R,5R)-3,4-dihydroxy-5-methylpiperidin-1-ium-2-yl]-2,2,2-trifluoroacetamide chloride.
What is the SMILES notation for N-[(2R,3S,4R,5R)-3,4-dihydroxy-5-methylpiperidin-1-ium-2-yl]-2,2,2-trifluoroacetamide chloride?
The canonical SMILES for N-[(2R,3S,4R,5R)-3,4-dihydroxy-5-methylpiperidin-1-ium-2-yl]-2,2,2-trifluoroacetamide chloride is C[C@@H]1C[NH2+][C@@H](NC(=O)C(F)(F)F)[C@H](O)[C@@H]1O.[Cl-].
What is the InChIKey of N-[(2R,3S,4R,5R)-3,4-dihydroxy-5-methylpiperidin-1-ium-2-yl]-2,2,2-trifluoroacetamide chloride?
The InChIKey is VVPINUGWHROPGB-ILLHIODVSA-N. The full InChI is InChI=1S/C8H13F3N2O3.ClH/c1-3-2-12-6(5(15)4(3)14)13-7(16)8(9,10)11;/h3-6,12,14-15H,2H2,1H3,(H,13,16);1H/t3-,4-,5-,6+;/m1./s1.
What are the key properties of N-[(2R,3S,4R,5R)-3,4-dihydroxy-5-methylpiperidin-1-ium-2-yl]-2,2,2-trifluoroacetamide chloride?
N-[(2R,3S,4R,5R)-3,4-dihydroxy-5-methylpiperidin-1-ium-2-yl]-2,2,2-trifluoroacetamide chloride has a molecular weight of 278.66 g/mol, XLogP of -5.07, 1 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S,4R,5R)-3,4-dihydroxy-5-methylpiperidin-1-ium-2-yl]-2,2,2-trifluoroacetamide chloride is sourced from PubChem (CID 10802588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).