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

C16H29NO2 — CID 11032852

IUPACethyl (E)-3-[(2R,3R,6R)-3-methyl-6-pentylpiperidin-2-yl]prop-2-enoate
SMILESCCCCC[C@@H]1CC[C@@H](C)[C@H](/C=C/C(=O)OCC)N1
InChIInChI=1S/C16H29NO2/c1-4-6-7-8-14-10-9-13(3)15(17-14)11-12-16(18)19-5-2/h11-15,17H,4-10H2,1-3H3/b12-11+/t13-,14-,15+/m1/s1
InChIKeyCYDDMLNRSLENNA-OTZHNRCDSA-N
MW267.41 g/mol
LogP3.44
Rot. Bonds7

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

ethyl (E)-3-[(2R,3R,6R)-3-methyl-6-pentylpiperidin-2-yl]prop-2-enoate (PubChem CID 11032852) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is ethyl (E)-3-[(2R,3R,6R)-3-methyl-6-pentylpiperidin-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(2R,3R,6R)-3-methyl-6-pentylpiperidin-2-yl]prop-2-enoate
PubChem CID11032852
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Nameethyl (E)-3-[(2R,3R,6R)-3-methyl-6-pentylpiperidin-2-yl]prop-2-enoate
SMILESCCCCC[C@@H]1CC[C@@H](C)[C@H](/C=C/C(=O)OCC)N1
InChIInChI=1S/C16H29NO2/c1-4-6-7-8-14-10-9-13(3)15(17-14)11-12-16(18)19-5-2/h11-15,17H,4-10H2,1-3H3/b12-11+/t13-,14-,15+/m1/s1
InChIKeyCYDDMLNRSLENNA-OTZHNRCDSA-N
XLogP3.44
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 53.44
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,6R)-6-hexylpiperidin-2-yl]prop-2-enoate
CID 10945425
ethyl (E)-3-[(1S,2S)-2-methylcyclopropyl]prop-2-enoate
CID 101160794
(2R,5R)-2,5-dipentylpyrrolidine;hydrochloride
CID 44889697
(2S,5R)-2-hexyl-5-nonylpyrrolidine
CID 163001890
ethyl (2S,3S,6R)-2-(3-hydroxypropyl)-6-pentylpiperidine-3-carboxylate
CID 11335133
(2R,5R)-2-pentyl-5-propylpyrrolidine
CID 10846548
ethyl 3-cyclobutylprop-2-enoate
CID 54090850
5-heptylpyrrolidine-2-carboxylic acid
CID 112574667
methyl (2S,3S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-3-carboxylate
CID 11195506
ethyl (E)-3-[(4R,5R)-2,2-dimethyl-5-undecyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11653288
(2S,5S)-2-ethyl-5-pentylpyrrolidine
CID 71392396
ethyl 3-[(2S)-4-oxoazetidin-2-yl]prop-2-enoate
CID 54492673

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(2R,3R,6R)-3-methyl-6-pentylpiperidin-2-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(2R,3R,6R)-3-methyl-6-pentylpiperidin-2-yl]prop-2-enoate (CID 11032852) is ethyl (E)-3-[(2R,3R,6R)-3-methyl-6-pentylpiperidin-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(2R,3R,6R)-3-methyl-6-pentylpiperidin-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(2R,3R,6R)-3-methyl-6-pentylpiperidin-2-yl]prop-2-enoate is CCCCC[C@@H]1CC[C@@H](C)[C@H](/C=C/C(=O)OCC)N1.
What is the InChIKey of ethyl (E)-3-[(2R,3R,6R)-3-methyl-6-pentylpiperidin-2-yl]prop-2-enoate?
The InChIKey is CYDDMLNRSLENNA-OTZHNRCDSA-N. The full InChI is InChI=1S/C16H29NO2/c1-4-6-7-8-14-10-9-13(3)15(17-14)11-12-16(18)19-5-2/h11-15,17H,4-10H2,1-3H3/b12-11+/t13-,14-,15+/m1/s1.
What are the key properties of ethyl (E)-3-[(2R,3R,6R)-3-methyl-6-pentylpiperidin-2-yl]prop-2-enoate?
ethyl (E)-3-[(2R,3R,6R)-3-methyl-6-pentylpiperidin-2-yl]prop-2-enoate has a molecular weight of 267.41 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(2R,3R,6R)-3-methyl-6-pentylpiperidin-2-yl]prop-2-enoate is sourced from PubChem (CID 11032852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).