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

C23H28ClNO4 — CID 3051066

IUPAC[(2S,4S,5R)-5-acetyloxy-1-benzyl-5-methyl-2-phenylpiperidin-4-yl] acetate;hydrochloride
SMILESCC(=O)O[C@H]1C[C@@H](c2ccccc2)N(Cc2ccccc2)C[C@@]1(C)OC(C)=O.Cl
InChIInChI=1S/C23H27NO4.ClH/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;1H/t21-,22-,23+;/m0./s1
InChIKeyCGMQGAFUMXLJMN-WYDYMJQDSA-N
MW417.93 g/mol
LogP4.31
Rot. Bonds5

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

[(2S,4S,5R)-5-acetyloxy-1-benzyl-5-methyl-2-phenylpiperidin-4-yl] acetate;hydrochloride (PubChem CID 3051066) has the molecular formula C23H28ClNO4 and a molecular weight of 417.93 g/mol. Its IUPAC name is [(2S,4S,5R)-5-acetyloxy-1-benzyl-5-methyl-2-phenylpiperidin-4-yl] acetate;hydrochloride.

Molecular Properties

Compound Name[(2S,4S,5R)-5-acetyloxy-1-benzyl-5-methyl-2-phenylpiperidin-4-yl] acetate;hydrochloride
PubChem CID3051066
Molecular FormulaC23H28ClNO4
Molecular Weight417.93 g/mol
Exact Mass417.17
IUPAC Name[(2S,4S,5R)-5-acetyloxy-1-benzyl-5-methyl-2-phenylpiperidin-4-yl] acetate;hydrochloride
SMILESCC(=O)O[C@H]1C[C@@H](c2ccccc2)N(Cc2ccccc2)C[C@@]1(C)OC(C)=O.Cl
InChIInChI=1S/C23H27NO4.ClH/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;1H/t21-,22-,23+;/m0./s1
InChIKeyCGMQGAFUMXLJMN-WYDYMJQDSA-N
XLogP4.31
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.93
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(5-aminopentyl)-1-(naphthalen-1-ylmethyl)piperidin-3-yl] acetate
CID 155565048
2-(Diphenylmethyl)-1-methylpiperidin-3-yl propanoate--hydrogen chloride (1/1)
CID 209527
2-(Diphenylmethyl)-1-methylpiperidin-3-yl acetate--hydrogen chloride (1/1)
CID 209647
3,4-Piperidinediol, 1,3-dimethyl-6-(2-fluorophenyl)-, diacetate (ester), hydrochloride, (3-alpha,4-beta,6-beta)-
CID 3051064
3,4-Piperidinediol, 3-methyl-6-phenyl-1-(phenylmethyl)-, diacetate (ester), hydrochloride(3-alpha,4-alpha,6-alpha)-
CID 3051068
3,4-Piperidinediol, 1,3-dimethyl-6-phenyl-, diacetate (ester), hydrochloride, (3-alpha,4-beta,6-alpha)-
CID 3051070
3,4-Piperidinediol, 3-methyl-6-phenyl-1-(phenylmethyl)-, diacetate (ester), hydrochloride, (3-alpha,4-beta,6-alpha)-
CID 3051072
3,4-Piperidinediol, 3-methyl-6-phenyl-1-(phenylmethyl)-, hydrochloride, (3-alpha,4-beta,6-beta)-
CID 3051074
3,4-Piperidinediol, 1,3-dimethyl-6-phenyl-, diacetate (ester), hydrochloride, (3-alpha,4-beta,6-beta)-
CID 3051076
3,4-Piperidinediol, 1,3-dimethyl-6-(4-methoxyphenyl)-, diacetate (ester), hydrochloride, (3-alpha,4-beta,6-beta)-
CID 3051078
3,4-Piperidinediol, 6-(2-chlorophenyl)-1,3-dimethyl-, diacetate (ester), hydrochloride, (3-alpha,4-beta,6-beta)-
CID 3051080
[(2S,3S)-2-phenyl-1-prop-2-enylpiperidin-3-yl] 2,2,2-trifluoroacetate
CID 134942194

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5R)-5-acetyloxy-1-benzyl-5-methyl-2-phenylpiperidin-4-yl] acetate;hydrochloride?
The IUPAC name of [(2S,4S,5R)-5-acetyloxy-1-benzyl-5-methyl-2-phenylpiperidin-4-yl] acetate;hydrochloride (CID 3051066) is [(2S,4S,5R)-5-acetyloxy-1-benzyl-5-methyl-2-phenylpiperidin-4-yl] acetate;hydrochloride.
What is the SMILES notation for [(2S,4S,5R)-5-acetyloxy-1-benzyl-5-methyl-2-phenylpiperidin-4-yl] acetate;hydrochloride?
The canonical SMILES for [(2S,4S,5R)-5-acetyloxy-1-benzyl-5-methyl-2-phenylpiperidin-4-yl] acetate;hydrochloride is CC(=O)O[C@H]1C[C@@H](c2ccccc2)N(Cc2ccccc2)C[C@@]1(C)OC(C)=O.Cl.
What is the InChIKey of [(2S,4S,5R)-5-acetyloxy-1-benzyl-5-methyl-2-phenylpiperidin-4-yl] acetate;hydrochloride?
The InChIKey is CGMQGAFUMXLJMN-WYDYMJQDSA-N. The full InChI is InChI=1S/C23H27NO4.ClH/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;1H/t21-,22-,23+;/m0./s1.
What are the key properties of [(2S,4S,5R)-5-acetyloxy-1-benzyl-5-methyl-2-phenylpiperidin-4-yl] acetate;hydrochloride?
[(2S,4S,5R)-5-acetyloxy-1-benzyl-5-methyl-2-phenylpiperidin-4-yl] acetate;hydrochloride has a molecular weight of 417.93 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5R)-5-acetyloxy-1-benzyl-5-methyl-2-phenylpiperidin-4-yl] acetate;hydrochloride is sourced from PubChem (CID 3051066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).