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

C37H28F3NO11 — CID 14351696

IUPAC(2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylic acid
SMILESO=C(OC[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H](C(=O)O)N1C(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C37H28F3NO11/c38-37(39,40)36(48)41-26(21-49-32(44)22-13-5-1-6-14-22)28(50-33(45)23-15-7-2-8-16-23)30(52-35(47)25-19-11-4-12-20-25)29(27(41)31(42)43)51-34(46)24-17-9-3-10-18-24/h1-20,26-30H,21H2,(H,42,43)/t26-,27+,28-,29+,30+/m1/s1
InChIKeyFLEJPQCWZXZCTM-MYOTWTRRSA-N
MW719.62 g/mol
LogP4.75
Rot. Bonds10

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

(2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylic acid (PubChem CID 14351696) has the molecular formula C37H28F3NO11 and a molecular weight of 719.62 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylic acid
PubChem CID14351696
Molecular FormulaC37H28F3NO11
Molecular Weight719.62 g/mol
Exact Mass719.16
IUPAC Name(2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylic acid
SMILESO=C(OC[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H](C(=O)O)N1C(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C37H28F3NO11/c38-37(39,40)36(48)41-26(21-49-32(44)22-13-5-1-6-14-22)28(50-33(45)23-15-7-2-8-16-23)30(52-35(47)25-19-11-4-12-20-25)29(27(41)31(42)43)51-34(46)24-17-9-3-10-18-24/h1-20,26-30H,21H2,(H,42,43)/t26-,27+,28-,29+,30+/m1/s1
InChIKeyFLEJPQCWZXZCTM-MYOTWTRRSA-N
XLogP4.75
TPSA162.81 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500719.62
LogP ≤ 54.75
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-tribenzoyloxy-6-(benzoyloxymethyl)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylic acid (CID 14351696) is (2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylic acid is O=C(OC[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H](C(=O)O)N1C(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of (2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylic acid?
The InChIKey is FLEJPQCWZXZCTM-MYOTWTRRSA-N. The full InChI is InChI=1S/C37H28F3NO11/c38-37(39,40)36(48)41-26(21-49-32(44)22-13-5-1-6-14-22)28(50-33(45)23-15-7-2-8-16-23)30(52-35(47)25-19-11-4-12-20-25)29(27(41)31(42)43)51-34(46)24-17-9-3-10-18-24/h1-20,26-30H,21H2,(H,42,43)/t26-,27+,28-,29+,30+/m1/s1.
What are the key properties of (2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylic acid?
(2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylic acid has a molecular weight of 719.62 g/mol, XLogP of 4.75, 10 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-tribenzoyloxy-6-(benzoyloxymethyl)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 14351696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).