[(3S,5R)-5-acetyloxy-1-benzylpiperidin-3-yl] acetate

C16H21NO4 — CID 11975843

IUPAC[(3S,5R)-5-acetyloxy-1-benzylpiperidin-3-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H](OC(C)=O)CN(Cc2ccccc2)C1
InChIInChI=1S/C16H21NO4/c1-12(18)20-15-8-16(21-13(2)19)11-17(10-15)9-14-6-4-3-5-7-14/h3-7,15-16H,8-11H2,1-2H3/t15-,16+
InChIKeyGGKOLBFKVLOSAO-IYBDPMFKSA-N
MW291.35 g/mol
LogP1.76
Rot. Bonds4

About [(3S,5R)-5-acetyloxy-1-benzylpiperidin-3-yl] acetate

[(3S,5R)-5-acetyloxy-1-benzylpiperidin-3-yl] acetate (PubChem CID 11975843) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is [(3S,5R)-5-acetyloxy-1-benzylpiperidin-3-yl] acetate.

Molecular Properties

Compound Name[(3S,5R)-5-acetyloxy-1-benzylpiperidin-3-yl] acetate
PubChem CID11975843
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name[(3S,5R)-5-acetyloxy-1-benzylpiperidin-3-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H](OC(C)=O)CN(Cc2ccccc2)C1
InChIInChI=1S/C16H21NO4/c1-12(18)20-15-8-16(21-13(2)19)11-17(10-15)9-14-6-4-3-5-7-14/h3-7,15-16H,8-11H2,1-2H3/t15-,16+
InChIKeyGGKOLBFKVLOSAO-IYBDPMFKSA-N
XLogP1.76
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2-(4-benzylpiperazin-1-yl)acetate
CID 5060109
Ethyl 1-(3-phenyl-2-propen-1-yl)-4-piperidinecarboxylate
CID 782814
Ethyl 1-benzylpiperidine-4-carboxylate
CID 90423
Ethyl 1-benzylpiperidine-2-carboxylate
CID 2838690
Diethyl benzyliminodiacetate
CID 5235503
Ethyl 2-(benzyl((tert-butoxy)carbonyl)amino)acetate
CID 10565655
N-(3-Methoxy-2-methyl-3-oxopropyl)-N-(phenylmethyl)-beta-alanine ethyl ester
CID 98098
1-Phenethyl-4-propionyloxypiperidine
CID 91725431
Acetic acid 1-(4-phenyl-piperidin-1-ylmethyl)-propyl ester
CID 15925889
1-benzyl-4-(cyclopropyloxymethyl)piperidine;(Z)-but-2-enedioic acid
CID 44357487
Ethyl 1-(2-methylbenzyl)-4-piperidinecarboxylate
CID 764682
Ethyl 1-(4-Fluoro-benzyl)-piperidine-4-carboxylate
CID 764943

Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-5-acetyloxy-1-benzylpiperidin-3-yl] acetate?
The IUPAC name of [(3S,5R)-5-acetyloxy-1-benzylpiperidin-3-yl] acetate (CID 11975843) is [(3S,5R)-5-acetyloxy-1-benzylpiperidin-3-yl] acetate.
What is the SMILES notation for [(3S,5R)-5-acetyloxy-1-benzylpiperidin-3-yl] acetate?
The canonical SMILES for [(3S,5R)-5-acetyloxy-1-benzylpiperidin-3-yl] acetate is CC(=O)O[C@@H]1C[C@H](OC(C)=O)CN(Cc2ccccc2)C1.
What is the InChIKey of [(3S,5R)-5-acetyloxy-1-benzylpiperidin-3-yl] acetate?
The InChIKey is GGKOLBFKVLOSAO-IYBDPMFKSA-N. The full InChI is InChI=1S/C16H21NO4/c1-12(18)20-15-8-16(21-13(2)19)11-17(10-15)9-14-6-4-3-5-7-14/h3-7,15-16H,8-11H2,1-2H3/t15-,16+.
What are the key properties of [(3S,5R)-5-acetyloxy-1-benzylpiperidin-3-yl] acetate?
[(3S,5R)-5-acetyloxy-1-benzylpiperidin-3-yl] acetate has a molecular weight of 291.35 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-5-acetyloxy-1-benzylpiperidin-3-yl] acetate is sourced from PubChem (CID 11975843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).