ethyl (2S,3S,6R)-2-(3-hydroxypropyl)-6-pentylpiperidine-3-carboxylate

C16H31NO3 — CID 11335133

IUPACethyl (2S,3S,6R)-2-(3-hydroxypropyl)-6-pentylpiperidine-3-carboxylate
SMILESCCCCC[C@@H]1CC[C@H](C(=O)OCC)[C@H](CCCO)N1
InChIInChI=1S/C16H31NO3/c1-3-5-6-8-13-10-11-14(16(19)20-4-2)15(17-13)9-7-12-18/h13-15,17-18H,3-12H2,1-2H3/t13-,14+,15+/m1/s1
InChIKeyJOEXGAMJUVPXMD-ILXRZTDVSA-N
MW285.43 g/mol
LogP2.64
Rot. Bonds9

About ethyl (2S,3S,6R)-2-(3-hydroxypropyl)-6-pentylpiperidine-3-carboxylate

ethyl (2S,3S,6R)-2-(3-hydroxypropyl)-6-pentylpiperidine-3-carboxylate (PubChem CID 11335133) has the molecular formula C16H31NO3 and a molecular weight of 285.43 g/mol. Its IUPAC name is ethyl (2S,3S,6R)-2-(3-hydroxypropyl)-6-pentylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S,6R)-2-(3-hydroxypropyl)-6-pentylpiperidine-3-carboxylate
PubChem CID11335133
Molecular FormulaC16H31NO3
Molecular Weight285.43 g/mol
Exact Mass285.23
IUPAC Nameethyl (2S,3S,6R)-2-(3-hydroxypropyl)-6-pentylpiperidine-3-carboxylate
SMILESCCCCC[C@@H]1CC[C@H](C(=O)OCC)[C@H](CCCO)N1
InChIInChI=1S/C16H31NO3/c1-3-5-6-8-13-10-11-14(16(19)20-4-2)15(17-13)9-7-12-18/h13-15,17-18H,3-12H2,1-2H3/t13-,14+,15+/m1/s1
InChIKeyJOEXGAMJUVPXMD-ILXRZTDVSA-N
XLogP2.64
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,5R)-2-pentyl-5-propylpyrrolidine
CID 10846548
(2R,5S)-2,5-dipentylpyrrolidine
CID 15831903
8-[(2R,3R)-3-octylaziridin-2-yl]octan-1-ol
CID 98525976
(2S,5R)-2-hexyl-5-nonylpyrrolidine
CID 163001890
(2R,5R)-2,5-dipentylpyrrolidine;hydrochloride
CID 44889697
cis-ethyl (1R,2R)-2-propylcyclopropane-1-carboxylate
CID 45090224
ethyl (E)-3-[(2R,3R,6R)-3-methyl-6-pentylpiperidin-2-yl]prop-2-enoate
CID 11032852
5-heptylpyrrolidine-2-carboxylic acid
CID 112574667
ethyl 3-hexylcyclopentane-1-carboxylate
CID 118356628
(2S,5S)-2-ethyl-5-pentylpyrrolidine
CID 71392396
ethyl 5-pentyl-4,5-dihydro-1H-triazole-4-carboxylate
CID 67079479
ethyl (E)-3-[(2R,6R)-6-hexylpiperidin-2-yl]prop-2-enoate
CID 10945425

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S,6R)-2-(3-hydroxypropyl)-6-pentylpiperidine-3-carboxylate?
The IUPAC name of ethyl (2S,3S,6R)-2-(3-hydroxypropyl)-6-pentylpiperidine-3-carboxylate (CID 11335133) is ethyl (2S,3S,6R)-2-(3-hydroxypropyl)-6-pentylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl (2S,3S,6R)-2-(3-hydroxypropyl)-6-pentylpiperidine-3-carboxylate?
The canonical SMILES for ethyl (2S,3S,6R)-2-(3-hydroxypropyl)-6-pentylpiperidine-3-carboxylate is CCCCC[C@@H]1CC[C@H](C(=O)OCC)[C@H](CCCO)N1.
What is the InChIKey of ethyl (2S,3S,6R)-2-(3-hydroxypropyl)-6-pentylpiperidine-3-carboxylate?
The InChIKey is JOEXGAMJUVPXMD-ILXRZTDVSA-N. The full InChI is InChI=1S/C16H31NO3/c1-3-5-6-8-13-10-11-14(16(19)20-4-2)15(17-13)9-7-12-18/h13-15,17-18H,3-12H2,1-2H3/t13-,14+,15+/m1/s1.
What are the key properties of ethyl (2S,3S,6R)-2-(3-hydroxypropyl)-6-pentylpiperidine-3-carboxylate?
ethyl (2S,3S,6R)-2-(3-hydroxypropyl)-6-pentylpiperidine-3-carboxylate has a molecular weight of 285.43 g/mol, XLogP of 2.64, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S,6R)-2-(3-hydroxypropyl)-6-pentylpiperidine-3-carboxylate is sourced from PubChem (CID 11335133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).