ethyl (E)-3-[(2R,6R)-6-hexylpiperidin-2-yl]prop-2-enoate

C16H29NO2 — CID 10945425

IUPACethyl (E)-3-[(2R,6R)-6-hexylpiperidin-2-yl]prop-2-enoate
SMILESCCCCCC[C@@H]1CCC[C@H](/C=C/C(=O)OCC)N1
InChIInChI=1S/C16H29NO2/c1-3-5-6-7-9-14-10-8-11-15(17-14)12-13-16(18)19-4-2/h12-15,17H,3-11H2,1-2H3/b13-12+/t14-,15-/m1/s1
InChIKeyIVQNCOUCHIDVNW-MSIAHBHRSA-N
MW267.41 g/mol
LogP3.59
Rot. Bonds8

About ethyl (E)-3-[(2R,6R)-6-hexylpiperidin-2-yl]prop-2-enoate

ethyl (E)-3-[(2R,6R)-6-hexylpiperidin-2-yl]prop-2-enoate (PubChem CID 10945425) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is ethyl (E)-3-[(2R,6R)-6-hexylpiperidin-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(2R,6R)-6-hexylpiperidin-2-yl]prop-2-enoate
PubChem CID10945425
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Nameethyl (E)-3-[(2R,6R)-6-hexylpiperidin-2-yl]prop-2-enoate
SMILESCCCCCC[C@@H]1CCC[C@H](/C=C/C(=O)OCC)N1
InChIInChI=1S/C16H29NO2/c1-3-5-6-7-9-14-10-8-11-15(17-14)12-13-16(18)19-4-2/h12-15,17H,3-11H2,1-2H3/b13-12+/t14-,15-/m1/s1
InChIKeyIVQNCOUCHIDVNW-MSIAHBHRSA-N
XLogP3.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-[(2R,3R,6R)-3-methyl-6-pentylpiperidin-2-yl]prop-2-enoate
CID 11032852
(2S,6R)-2-butyl-6-hexylpiperidine
CID 139750067
ethyl 3-cyclobutylprop-2-enoate
CID 54090850
6-octylpiperidine-2-carboxylic acid
CID 112574283
ethyl 3-[(2S)-4-oxoazetidin-2-yl]prop-2-enoate
CID 54492673
(2S,6R)-2-methyl-6-pentadecylpiperidine;hydrochloride
CID 24774422
(2S,6R)-2-methyl-6-tridecylpiperidine;hydrochloride
CID 24773513
(2S,6R)-2-methyl-6-nonylpiperidine;hydrochloride
CID 71739126
(2S,5R)-2-hexyl-5-nonylpyrrolidine
CID 163001890
ethyl (E)-3-[(2S)-2-hydroxycyclopentyl]prop-2-enoate
CID 132522889
ethyl (E)-3-[(4R,5R)-2,2-dimethyl-5-undecyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11653288
ethyl (E)-4-oxo-6-pyrrolidin-2-ylhex-2-enoate
CID 177231180

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(2R,6R)-6-hexylpiperidin-2-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(2R,6R)-6-hexylpiperidin-2-yl]prop-2-enoate (CID 10945425) is ethyl (E)-3-[(2R,6R)-6-hexylpiperidin-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(2R,6R)-6-hexylpiperidin-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(2R,6R)-6-hexylpiperidin-2-yl]prop-2-enoate is CCCCCC[C@@H]1CCC[C@H](/C=C/C(=O)OCC)N1.
What is the InChIKey of ethyl (E)-3-[(2R,6R)-6-hexylpiperidin-2-yl]prop-2-enoate?
The InChIKey is IVQNCOUCHIDVNW-MSIAHBHRSA-N. The full InChI is InChI=1S/C16H29NO2/c1-3-5-6-7-9-14-10-8-11-15(17-14)12-13-16(18)19-4-2/h12-15,17H,3-11H2,1-2H3/b13-12+/t14-,15-/m1/s1.
What are the key properties of ethyl (E)-3-[(2R,6R)-6-hexylpiperidin-2-yl]prop-2-enoate?
ethyl (E)-3-[(2R,6R)-6-hexylpiperidin-2-yl]prop-2-enoate has a molecular weight of 267.41 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(2R,6R)-6-hexylpiperidin-2-yl]prop-2-enoate is sourced from PubChem (CID 10945425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).