[(3S,6R)-1-benzyl-6-prop-2-enylpiperidin-3-yl] acetate

C17H23NO2 — CID 11380295

IUPAC[(3S,6R)-1-benzyl-6-prop-2-enylpiperidin-3-yl] acetate
SMILESC=CC[C@H]1CC[C@H](OC(C)=O)CN1Cc1ccccc1
InChIInChI=1S/C17H23NO2/c1-3-7-16-10-11-17(20-14(2)19)13-18(16)12-15-8-5-4-6-9-15/h3-6,8-9,16-17H,1,7,10-13H2,2H3/t16-,17-/m0/s1
InChIKeyZDMDEVDJZXTHJO-IRXDYDNUSA-N
MW273.38 g/mol
LogP3.16
Rot. Bonds5

About [(3S,6R)-1-benzyl-6-prop-2-enylpiperidin-3-yl] acetate

[(3S,6R)-1-benzyl-6-prop-2-enylpiperidin-3-yl] acetate (PubChem CID 11380295) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is [(3S,6R)-1-benzyl-6-prop-2-enylpiperidin-3-yl] acetate.

Molecular Properties

Compound Name[(3S,6R)-1-benzyl-6-prop-2-enylpiperidin-3-yl] acetate
PubChem CID11380295
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name[(3S,6R)-1-benzyl-6-prop-2-enylpiperidin-3-yl] acetate
SMILESC=CC[C@H]1CC[C@H](OC(C)=O)CN1Cc1ccccc1
InChIInChI=1S/C17H23NO2/c1-3-7-16-10-11-17(20-14(2)19)13-18(16)12-15-8-5-4-6-9-15/h3-6,8-9,16-17H,1,7,10-13H2,2H3/t16-,17-/m0/s1
InChIKeyZDMDEVDJZXTHJO-IRXDYDNUSA-N
XLogP3.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(Diethylamino)ethyl alpha-phenyl-1-piperidineacetate
CID 72064
Ethyl 2-(4-benzylpiperazin-1-yl)acetate
CID 5060109
Ethyl 1-benzylpiperidine-4-carboxylate
CID 90423
4-Benzyl-2-(2-phenylethyl)morpholine
CID 20354789
Ethyl 1-benzylpiperidine-2-carboxylate
CID 2838690
Diethyl benzyliminodiacetate
CID 5235503
Ethyl 1-(4-fluorobenzyl)-2-piperidinecarboxylate
CID 2837997
Ethyl 1-(3-fluorobenzyl)-2-piperidinecarboxylate
CID 2838709
Acetic acid 1-(4-phenyl-piperidin-1-ylmethyl)-propyl ester
CID 15925889
Benzyl-dimethyl-(2-oxo-2-tetradecoxyethyl)azanium bromide
CID 137635292
1-(Piperidin-1-yl)propan-2-yl 3-phenylpropanoate
CID 2930161
Pyrrolidinium, 3-(acetyloxy)-1-methyl-1-(phenylmethyl)-, bromide (1:1)
CID 65515

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-1-benzyl-6-prop-2-enylpiperidin-3-yl] acetate?
The IUPAC name of [(3S,6R)-1-benzyl-6-prop-2-enylpiperidin-3-yl] acetate (CID 11380295) is [(3S,6R)-1-benzyl-6-prop-2-enylpiperidin-3-yl] acetate.
What is the SMILES notation for [(3S,6R)-1-benzyl-6-prop-2-enylpiperidin-3-yl] acetate?
The canonical SMILES for [(3S,6R)-1-benzyl-6-prop-2-enylpiperidin-3-yl] acetate is C=CC[C@H]1CC[C@H](OC(C)=O)CN1Cc1ccccc1.
What is the InChIKey of [(3S,6R)-1-benzyl-6-prop-2-enylpiperidin-3-yl] acetate?
The InChIKey is ZDMDEVDJZXTHJO-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H23NO2/c1-3-7-16-10-11-17(20-14(2)19)13-18(16)12-15-8-5-4-6-9-15/h3-6,8-9,16-17H,1,7,10-13H2,2H3/t16-,17-/m0/s1.
What are the key properties of [(3S,6R)-1-benzyl-6-prop-2-enylpiperidin-3-yl] acetate?
[(3S,6R)-1-benzyl-6-prop-2-enylpiperidin-3-yl] acetate has a molecular weight of 273.38 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-1-benzyl-6-prop-2-enylpiperidin-3-yl] acetate is sourced from PubChem (CID 11380295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).