(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylic acid

C17H20F3NO11 — CID 88631232

IUPAC(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylic acid
SMILESCC(=O)OC[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](C(=O)O)N1C(=O)C(F)(F)F
InChIInChI=1S/C17H20F3NO11/c1-6(22)29-5-10-12(30-7(2)23)14(32-9(4)25)13(31-8(3)24)11(15(26)27)21(10)16(28)17(18,19)20/h10-14H,5H2,1-4H3,(H,26,27)/t10-,11+,12-,13+,14+/m1/s1
InChIKeyGZOBATSLLYKGFF-BJJPWKGXSA-N
MW471.34 g/mol
LogP-0.43
Rot. Bonds6

About (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylic acid

(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylic acid (PubChem CID 88631232) has the molecular formula C17H20F3NO11 and a molecular weight of 471.34 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylic acid
PubChem CID88631232
Molecular FormulaC17H20F3NO11
Molecular Weight471.34 g/mol
Exact Mass471.10
IUPAC Name(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylic acid
SMILESCC(=O)OC[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](C(=O)O)N1C(=O)C(F)(F)F
InChIInChI=1S/C17H20F3NO11/c1-6(22)29-5-10-12(30-7(2)23)14(32-9(4)25)13(31-8(3)24)11(15(26)27)21(10)16(28)17(18,19)20/h10-14H,5H2,1-4H3,(H,26,27)/t10-,11+,12-,13+,14+/m1/s1
InChIKeyGZOBATSLLYKGFF-BJJPWKGXSA-N
XLogP-0.43
TPSA162.81 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.34
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylic acid (CID 88631232) is (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylic acid is CC(=O)OC[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](C(=O)O)N1C(=O)C(F)(F)F.
What is the InChIKey of (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylic acid?
The InChIKey is GZOBATSLLYKGFF-BJJPWKGXSA-N. The full InChI is InChI=1S/C17H20F3NO11/c1-6(22)29-5-10-12(30-7(2)23)14(32-9(4)25)13(31-8(3)24)11(15(26)27)21(10)16(28)17(18,19)20/h10-14H,5H2,1-4H3,(H,26,27)/t10-,11+,12-,13+,14+/m1/s1.
What are the key properties of (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylic acid?
(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylic acid has a molecular weight of 471.34 g/mol, XLogP of -0.43, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 88631232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).