[(2R,5R)-5-acetyloxy-1-benzylpiperidin-2-yl]methyl acetate

C17H23NO4 — CID 102494430

IUPAC[(2R,5R)-5-acetyloxy-1-benzylpiperidin-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1CC[C@@H](OC(C)=O)CN1Cc1ccccc1
InChIInChI=1S/C17H23NO4/c1-13(19)21-12-16-8-9-17(22-14(2)20)11-18(16)10-15-6-4-3-5-7-15/h3-7,16-17H,8-12H2,1-2H3/t16-,17-/m1/s1
InChIKeyMDULRLJGVJWPOW-IAGOWNOFSA-N
MW305.37 g/mol
LogP2.15
Rot. Bonds5

About [(2R,5R)-5-acetyloxy-1-benzylpiperidin-2-yl]methyl acetate

[(2R,5R)-5-acetyloxy-1-benzylpiperidin-2-yl]methyl acetate (PubChem CID 102494430) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is [(2R,5R)-5-acetyloxy-1-benzylpiperidin-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,5R)-5-acetyloxy-1-benzylpiperidin-2-yl]methyl acetate
PubChem CID102494430
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name[(2R,5R)-5-acetyloxy-1-benzylpiperidin-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1CC[C@@H](OC(C)=O)CN1Cc1ccccc1
InChIInChI=1S/C17H23NO4/c1-13(19)21-12-16-8-9-17(22-14(2)20)11-18(16)10-15-6-4-3-5-7-15/h3-7,16-17H,8-12H2,1-2H3/t16-,17-/m1/s1
InChIKeyMDULRLJGVJWPOW-IAGOWNOFSA-N
XLogP2.15
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 1-benzylpiperidine-2-carboxylate
CID 2838690
[(6R)-2-benzyl-2-azabicyclo[2.2.1]heptan-6-yl] acetate
CID 71452791
[(6S)-2-benzyl-2-azabicyclo[2.2.1]heptan-6-yl] acetate
CID 71461680
Benzyl-(2-heptoxy-2-oxoethyl)-dimethylazanium bromide
CID 137637644
Benzyl-(2-hexoxy-2-oxoethyl)-dimethylazanium bromide
CID 137642612
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-beta,6-beta)-
CID 3051066
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, 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

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-acetyloxy-1-benzylpiperidin-2-yl]methyl acetate?
The IUPAC name of [(2R,5R)-5-acetyloxy-1-benzylpiperidin-2-yl]methyl acetate (CID 102494430) is [(2R,5R)-5-acetyloxy-1-benzylpiperidin-2-yl]methyl acetate.
What is the SMILES notation for [(2R,5R)-5-acetyloxy-1-benzylpiperidin-2-yl]methyl acetate?
The canonical SMILES for [(2R,5R)-5-acetyloxy-1-benzylpiperidin-2-yl]methyl acetate is CC(=O)OC[C@H]1CC[C@@H](OC(C)=O)CN1Cc1ccccc1.
What is the InChIKey of [(2R,5R)-5-acetyloxy-1-benzylpiperidin-2-yl]methyl acetate?
The InChIKey is MDULRLJGVJWPOW-IAGOWNOFSA-N. The full InChI is InChI=1S/C17H23NO4/c1-13(19)21-12-16-8-9-17(22-14(2)20)11-18(16)10-15-6-4-3-5-7-15/h3-7,16-17H,8-12H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of [(2R,5R)-5-acetyloxy-1-benzylpiperidin-2-yl]methyl acetate?
[(2R,5R)-5-acetyloxy-1-benzylpiperidin-2-yl]methyl acetate has a molecular weight of 305.37 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-acetyloxy-1-benzylpiperidin-2-yl]methyl acetate is sourced from PubChem (CID 102494430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).