benzyl (2S,4R,5R)-2-(benzoyloxymethyl)-3,3-difluoro-5-hydroxy-4-phenylmethoxypiperidine-1-carboxylate

C28H27F2NO6 — CID 11605939

IUPACbenzyl (2S,4R,5R)-2-(benzoyloxymethyl)-3,3-difluoro-5-hydroxy-4-phenylmethoxypiperidine-1-carboxylate
SMILESO=C(OC[C@@H]1N(C(=O)OCc2ccccc2)C[C@@H](O)[C@@H](OCc2ccccc2)C1(F)F)c1ccccc1
InChIInChI=1S/C28H27F2NO6/c29-28(30)24(19-36-26(33)22-14-8-3-9-15-22)31(27(34)37-18-21-12-6-2-7-13-21)16-23(32)25(28)35-17-20-10-4-1-5-11-20/h1-15,23-25,32H,16-19H2/t23-,24+,25-/m1/s1
InChIKeyXBDJZGBKZPZIOB-DSNGMDLFSA-N
MW511.52 g/mol
LogP4.45
Rot. Bonds8

About benzyl (2S,4R,5R)-2-(benzoyloxymethyl)-3,3-difluoro-5-hydroxy-4-phenylmethoxypiperidine-1-carboxylate

benzyl (2S,4R,5R)-2-(benzoyloxymethyl)-3,3-difluoro-5-hydroxy-4-phenylmethoxypiperidine-1-carboxylate (PubChem CID 11605939) has the molecular formula C28H27F2NO6 and a molecular weight of 511.52 g/mol. Its IUPAC name is benzyl (2S,4R,5R)-2-(benzoyloxymethyl)-3,3-difluoro-5-hydroxy-4-phenylmethoxypiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4R,5R)-2-(benzoyloxymethyl)-3,3-difluoro-5-hydroxy-4-phenylmethoxypiperidine-1-carboxylate
PubChem CID11605939
Molecular FormulaC28H27F2NO6
Molecular Weight511.52 g/mol
Exact Mass511.18
IUPAC Namebenzyl (2S,4R,5R)-2-(benzoyloxymethyl)-3,3-difluoro-5-hydroxy-4-phenylmethoxypiperidine-1-carboxylate
SMILESO=C(OC[C@@H]1N(C(=O)OCc2ccccc2)C[C@@H](O)[C@@H](OCc2ccccc2)C1(F)F)c1ccccc1
InChIInChI=1S/C28H27F2NO6/c29-28(30)24(19-36-26(33)22-14-8-3-9-15-22)31(27(34)37-18-21-12-6-2-7-13-21)16-23(32)25(28)35-17-20-10-4-1-5-11-20/h1-15,23-25,32H,16-19H2/t23-,24+,25-/m1/s1
InChIKeyXBDJZGBKZPZIOB-DSNGMDLFSA-N
XLogP4.45
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.52
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl (2S,4R,5R)-2-(benzoyloxymethyl)-3,3-difluoro-5-hydroxy-4-phenylmethoxypiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,6,7,8-Indolizinetetrol, octahydro-, 1,6-dibenzoate, 1S-(1alpha,6beta,7alpha,8beta,8abeta)-
CID 21579529
benzyl (2S,4S)-2-(benzoyloxymethyl)-3,3-difluoro-4-hydroxypyrrolidine-1-carboxylate
CID 135016957
[(1S,6S,7S,8R,8aR)-7-benzoyloxy-1,8-dihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] benzoate
CID 14735284
[(2R,3R,4R,5S,6R)-3,4,5-tribenzoyloxy-6-cyano-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]methyl benzoate
CID 14351693
(2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylic acid
CID 14351696
[(1S,6S,7S,8R,8aR)-7-(4-fluorobenzoyl)oxy-1,8-dihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] 4-fluorobenzoate
CID 18644874
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[4-hydroxy-2-oxo-5-(trifluoromethyl)-1,3-diazinan-1-yl]oxolan-2-yl]methyl benzoate
CID 22796943
(2R,3R,4S)-3-Benzoyloxy-N-benzyloxycarbonyl-4-benzyloxy-2-fluoromethyl-pyrrolidine
CID 67157467
(2R,3R,4R)-3-Benzoyloxy-N-benzyloxycarbonyl-2-fluoromethyl-4-hydroxy-pyrrolidine
CID 67157509
[(2S,3R,4R)-3-benzoyloxy-1-benzyl-2-(fluoromethyl)piperidin-4-yl] benzoate
CID 129275460
(2-hydroxy-2,2-diphenylacetyl) (2R,3R,4S)-3-benzoyloxy-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 139999594
(2-hydroxy-2,2-diphenylacetyl) (2R,3R,4R)-3-benzoyloxy-2-(fluoromethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 139999597

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4R,5R)-2-(benzoyloxymethyl)-3,3-difluoro-5-hydroxy-4-phenylmethoxypiperidine-1-carboxylate?
The IUPAC name of benzyl (2S,4R,5R)-2-(benzoyloxymethyl)-3,3-difluoro-5-hydroxy-4-phenylmethoxypiperidine-1-carboxylate (CID 11605939) is benzyl (2S,4R,5R)-2-(benzoyloxymethyl)-3,3-difluoro-5-hydroxy-4-phenylmethoxypiperidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,4R,5R)-2-(benzoyloxymethyl)-3,3-difluoro-5-hydroxy-4-phenylmethoxypiperidine-1-carboxylate?
The canonical SMILES for benzyl (2S,4R,5R)-2-(benzoyloxymethyl)-3,3-difluoro-5-hydroxy-4-phenylmethoxypiperidine-1-carboxylate is O=C(OC[C@@H]1N(C(=O)OCc2ccccc2)C[C@@H](O)[C@@H](OCc2ccccc2)C1(F)F)c1ccccc1.
What is the InChIKey of benzyl (2S,4R,5R)-2-(benzoyloxymethyl)-3,3-difluoro-5-hydroxy-4-phenylmethoxypiperidine-1-carboxylate?
The InChIKey is XBDJZGBKZPZIOB-DSNGMDLFSA-N. The full InChI is InChI=1S/C28H27F2NO6/c29-28(30)24(19-36-26(33)22-14-8-3-9-15-22)31(27(34)37-18-21-12-6-2-7-13-21)16-23(32)25(28)35-17-20-10-4-1-5-11-20/h1-15,23-25,32H,16-19H2/t23-,24+,25-/m1/s1.
What are the key properties of benzyl (2S,4R,5R)-2-(benzoyloxymethyl)-3,3-difluoro-5-hydroxy-4-phenylmethoxypiperidine-1-carboxylate?
benzyl (2S,4R,5R)-2-(benzoyloxymethyl)-3,3-difluoro-5-hydroxy-4-phenylmethoxypiperidine-1-carboxylate has a molecular weight of 511.52 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4R,5R)-2-(benzoyloxymethyl)-3,3-difluoro-5-hydroxy-4-phenylmethoxypiperidine-1-carboxylate is sourced from PubChem (CID 11605939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).