(3R,4R,5R,6S)-4,5-dihydroxy-6-[(2,2,2-trifluoroacetyl)amino]piperidin-1-ium-3-carboxylic acid chloride

C8H12ClF3N2O5 — CID 10686272

IUPAC(3R,4R,5R,6S)-4,5-dihydroxy-6-[(2,2,2-trifluoroacetyl)amino]piperidin-1-ium-3-carboxylic acid chloride
SMILESO=C(O)[C@@H]1C[NH2+][C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H]1O.[Cl-]
InChIInChI=1S/C8H11F3N2O5.ClH/c9-8(10,11)7(18)13-5-4(15)3(14)2(1-12-5)6(16)17;/h2-5,12,14-15H,1H2,(H,13,18)(H,16,17);1H/t2-,3-,4+,5-;/m1./s1
InChIKeyZHKXLLZXWMUZQL-JJKGCWMISA-N
MW308.64 g/mol
LogP-6.01
Rot. Bonds2

About (3R,4R,5R,6S)-4,5-dihydroxy-6-[(2,2,2-trifluoroacetyl)amino]piperidin-1-ium-3-carboxylic acid chloride

(3R,4R,5R,6S)-4,5-dihydroxy-6-[(2,2,2-trifluoroacetyl)amino]piperidin-1-ium-3-carboxylic acid chloride (PubChem CID 10686272) has the molecular formula C8H12ClF3N2O5 and a molecular weight of 308.64 g/mol. Its IUPAC name is (3R,4R,5R,6S)-4,5-dihydroxy-6-[(2,2,2-trifluoroacetyl)amino]piperidin-1-ium-3-carboxylic acid chloride.

Molecular Properties

Compound Name(3R,4R,5R,6S)-4,5-dihydroxy-6-[(2,2,2-trifluoroacetyl)amino]piperidin-1-ium-3-carboxylic acid chloride
PubChem CID10686272
Molecular FormulaC8H12ClF3N2O5
Molecular Weight308.64 g/mol
Exact Mass308.04
IUPAC Name(3R,4R,5R,6S)-4,5-dihydroxy-6-[(2,2,2-trifluoroacetyl)amino]piperidin-1-ium-3-carboxylic acid chloride
SMILESO=C(O)[C@@H]1C[NH2+][C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H]1O.[Cl-]
InChIInChI=1S/C8H11F3N2O5.ClH/c9-8(10,11)7(18)13-5-4(15)3(14)2(1-12-5)6(16)17;/h2-5,12,14-15H,1H2,(H,13,18)(H,16,17);1H/t2-,3-,4+,5-;/m1./s1
InChIKeyZHKXLLZXWMUZQL-JJKGCWMISA-N
XLogP-6.01
TPSA123.47 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.64
LogP ≤ 5-6.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R,6S)-4,5-dihydroxy-6-[(2,2,2-trifluoroacetyl)amino]piperidin-1-ium-3-carboxylic acid chloride?
The IUPAC name of (3R,4R,5R,6S)-4,5-dihydroxy-6-[(2,2,2-trifluoroacetyl)amino]piperidin-1-ium-3-carboxylic acid chloride (CID 10686272) is (3R,4R,5R,6S)-4,5-dihydroxy-6-[(2,2,2-trifluoroacetyl)amino]piperidin-1-ium-3-carboxylic acid chloride.
What is the SMILES notation for (3R,4R,5R,6S)-4,5-dihydroxy-6-[(2,2,2-trifluoroacetyl)amino]piperidin-1-ium-3-carboxylic acid chloride?
The canonical SMILES for (3R,4R,5R,6S)-4,5-dihydroxy-6-[(2,2,2-trifluoroacetyl)amino]piperidin-1-ium-3-carboxylic acid chloride is O=C(O)[C@@H]1C[NH2+][C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H]1O.[Cl-].
What is the InChIKey of (3R,4R,5R,6S)-4,5-dihydroxy-6-[(2,2,2-trifluoroacetyl)amino]piperidin-1-ium-3-carboxylic acid chloride?
The InChIKey is ZHKXLLZXWMUZQL-JJKGCWMISA-N. The full InChI is InChI=1S/C8H11F3N2O5.ClH/c9-8(10,11)7(18)13-5-4(15)3(14)2(1-12-5)6(16)17;/h2-5,12,14-15H,1H2,(H,13,18)(H,16,17);1H/t2-,3-,4+,5-;/m1./s1.
What are the key properties of (3R,4R,5R,6S)-4,5-dihydroxy-6-[(2,2,2-trifluoroacetyl)amino]piperidin-1-ium-3-carboxylic acid chloride?
(3R,4R,5R,6S)-4,5-dihydroxy-6-[(2,2,2-trifluoroacetyl)amino]piperidin-1-ium-3-carboxylic acid chloride has a molecular weight of 308.64 g/mol, XLogP of -6.01, 2 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R,6S)-4,5-dihydroxy-6-[(2,2,2-trifluoroacetyl)amino]piperidin-1-ium-3-carboxylic acid chloride is sourced from PubChem (CID 10686272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).