[(2R,4R,5R)-5-acetyloxy-1-benzyl-5-methyl-2-phenylpiperidin-4-yl] acetate

C23H27NO4 — CID 3051069

IUPAC[(2R,4R,5R)-5-acetyloxy-1-benzyl-5-methyl-2-phenylpiperidin-4-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H](c2ccccc2)N(Cc2ccccc2)C[C@@]1(C)OC(C)=O
InChIInChI=1S/C23H27NO4/c1-17(25)27-22-14-21(20-12-8-5-9-13-20)24(15-19-10-6-4-7-11-19)16-23(22,3)28-18(2)26/h4-13,21-22H,14-16H2,1-3H3/t21-,22-,23-/m1/s1
InChIKeyQTLYHUNUMGVCPU-DNVJHFABSA-N
MW381.47 g/mol
LogP3.89
Rot. Bonds5

About [(2R,4R,5R)-5-acetyloxy-1-benzyl-5-methyl-2-phenylpiperidin-4-yl] acetate

[(2R,4R,5R)-5-acetyloxy-1-benzyl-5-methyl-2-phenylpiperidin-4-yl] acetate (PubChem CID 3051069) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is [(2R,4R,5R)-5-acetyloxy-1-benzyl-5-methyl-2-phenylpiperidin-4-yl] acetate.

Molecular Properties

Compound Name[(2R,4R,5R)-5-acetyloxy-1-benzyl-5-methyl-2-phenylpiperidin-4-yl] acetate
PubChem CID3051069
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name[(2R,4R,5R)-5-acetyloxy-1-benzyl-5-methyl-2-phenylpiperidin-4-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H](c2ccccc2)N(Cc2ccccc2)C[C@@]1(C)OC(C)=O
InChIInChI=1S/C23H27NO4/c1-17(25)27-22-14-21(20-12-8-5-9-13-20)24(15-19-10-6-4-7-11-19)16-23(22,3)28-18(2)26/h4-13,21-22H,14-16H2,1-3H3/t21-,22-,23-/m1/s1
InChIKeyQTLYHUNUMGVCPU-DNVJHFABSA-N
XLogP3.89
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R,6R)-1-benzyl-3-methyl-6-phenylpiperidine-3,4-diol
CID 124835491
methyl (1S,3R,6R,9R)-8-benzyl-6-methyl-4-oxo-9-phenyl-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate
CID 100906380
(2-acetyloxy-1-benzylpyrrolidin-3-yl) acetate
CID 69107040
[(3R,5R)-2-methyl-3-phenyl-1,2-oxazolidin-5-yl] acetate
CID 15693091
[(3R,5S)-2-methyl-3-phenyl-1,2-oxazolidin-5-yl] acetate
CID 15693090
(2S,3S)-1-benzyl-2,3-dimethylazetidin-3-ol
CID 10774084
(2S,5R)-1-benzyl-5-hydroxy-2-(2-methoxyphenyl)-5-methylpiperidin-4-one
CID 95988908
[(2S,3R,4S)-1-benzyl-2,3-dimethylpiperidin-4-yl] acetate
CID 715182
[1-benzyl-2-(4-methoxyphenyl)piperidin-4-yl]methanol
CID 154394421
1-(1-benzyl-3-phenylazetidin-2-yl)ethanone
CID 86209046
1-benzyl-4-ethyl-6-phenylpiperidin-3-one
CID 170718651
[(3R,6R)-3-acetyloxy-1-benzyl-3,6-dihydro-2H-pyridin-6-yl]methyl acetate
CID 102494427

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5R)-5-acetyloxy-1-benzyl-5-methyl-2-phenylpiperidin-4-yl] acetate?
The IUPAC name of [(2R,4R,5R)-5-acetyloxy-1-benzyl-5-methyl-2-phenylpiperidin-4-yl] acetate (CID 3051069) is [(2R,4R,5R)-5-acetyloxy-1-benzyl-5-methyl-2-phenylpiperidin-4-yl] acetate.
What is the SMILES notation for [(2R,4R,5R)-5-acetyloxy-1-benzyl-5-methyl-2-phenylpiperidin-4-yl] acetate?
The canonical SMILES for [(2R,4R,5R)-5-acetyloxy-1-benzyl-5-methyl-2-phenylpiperidin-4-yl] acetate is CC(=O)O[C@@H]1C[C@H](c2ccccc2)N(Cc2ccccc2)C[C@@]1(C)OC(C)=O.
What is the InChIKey of [(2R,4R,5R)-5-acetyloxy-1-benzyl-5-methyl-2-phenylpiperidin-4-yl] acetate?
The InChIKey is QTLYHUNUMGVCPU-DNVJHFABSA-N. The full InChI is InChI=1S/C23H27NO4/c1-17(25)27-22-14-21(20-12-8-5-9-13-20)24(15-19-10-6-4-7-11-19)16-23(22,3)28-18(2)26/h4-13,21-22H,14-16H2,1-3H3/t21-,22-,23-/m1/s1.
What are the key properties of [(2R,4R,5R)-5-acetyloxy-1-benzyl-5-methyl-2-phenylpiperidin-4-yl] acetate?
[(2R,4R,5R)-5-acetyloxy-1-benzyl-5-methyl-2-phenylpiperidin-4-yl] acetate has a molecular weight of 381.47 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5R)-5-acetyloxy-1-benzyl-5-methyl-2-phenylpiperidin-4-yl] acetate is sourced from PubChem (CID 3051069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).