ethyl 1-[2-hydroxy-3-(2,3,5-trimethylphenoxy)propyl]piperidine-3-carboxylate

C20H31NO4 — CID 16807234

IUPACethyl 1-[2-hydroxy-3-(2,3,5-trimethylphenoxy)propyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(CC(O)COc2cc(C)cc(C)c2C)C1
InChIInChI=1S/C20H31NO4/c1-5-24-20(23)17-7-6-8-21(11-17)12-18(22)13-25-19-10-14(2)9-15(3)16(19)4/h9-10,17-18,22H,5-8,11-13H2,1-4H3
InChIKeyRGKJDDDODPIFDE-UHFFFAOYSA-N
MW349.47 g/mol
LogP2.63
Rot. Bonds7

About ethyl 1-[2-hydroxy-3-(2,3,5-trimethylphenoxy)propyl]piperidine-3-carboxylate

ethyl 1-[2-hydroxy-3-(2,3,5-trimethylphenoxy)propyl]piperidine-3-carboxylate (PubChem CID 16807234) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is ethyl 1-[2-hydroxy-3-(2,3,5-trimethylphenoxy)propyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-hydroxy-3-(2,3,5-trimethylphenoxy)propyl]piperidine-3-carboxylate
PubChem CID16807234
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Nameethyl 1-[2-hydroxy-3-(2,3,5-trimethylphenoxy)propyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(CC(O)COc2cc(C)cc(C)c2C)C1
InChIInChI=1S/C20H31NO4/c1-5-24-20(23)17-7-6-8-21(11-17)12-18(22)13-25-19-10-14(2)9-15(3)16(19)4/h9-10,17-18,22H,5-8,11-13H2,1-4H3
InChIKeyRGKJDDDODPIFDE-UHFFFAOYSA-N
XLogP2.63
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3R)-1-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]piperidine-3-carboxylate
CID 7150367
ethyl (3R)-1-[(2R)-3-(2-bromophenoxy)-2-hydroxypropyl]piperidine-3-carboxylate
CID 27331776
1-(3-methylpiperidin-1-yl)-3-(2,3,5-trimethylphenoxy)propan-2-ol;hydrochloride
CID 16798660
ethyl (3R)-1-[(2S)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]piperidine-3-carboxylate
CID 51680135
ethyl (3R)-1-(3-ethoxy-2-hydroxypropyl)piperidine-3-carboxylate
CID 81338320
ethyl (3S)-1-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]piperidine-3-carboxylate
CID 7187794
ethyl 1-(2-hydroxybutyl)piperidine-3-carboxylate
CID 60885528
ethyl 1-[2-hydroxy-3-(3-methylphenoxy)propyl]pyrrolidine-3-carboxylate
CID 166256415
1-[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]-N-methylpiperidine-3-carboxamide
CID 75521225
ethyl (3S)-1-(2,2-difluoroethyl)piperidine-3-carboxylate
CID 28869444
ethyl (3S)-1-[(2R)-2-hydroxy-3-pyrazol-1-ylpropyl]piperidine-3-carboxylate
CID 99819039
ethyl (3R)-1-(2,2-dimethoxyethyl)piperidine-3-carboxylate
CID 115538052

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-hydroxy-3-(2,3,5-trimethylphenoxy)propyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-hydroxy-3-(2,3,5-trimethylphenoxy)propyl]piperidine-3-carboxylate (CID 16807234) is ethyl 1-[2-hydroxy-3-(2,3,5-trimethylphenoxy)propyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-hydroxy-3-(2,3,5-trimethylphenoxy)propyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-hydroxy-3-(2,3,5-trimethylphenoxy)propyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(CC(O)COc2cc(C)cc(C)c2C)C1.
What is the InChIKey of ethyl 1-[2-hydroxy-3-(2,3,5-trimethylphenoxy)propyl]piperidine-3-carboxylate?
The InChIKey is RGKJDDDODPIFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO4/c1-5-24-20(23)17-7-6-8-21(11-17)12-18(22)13-25-19-10-14(2)9-15(3)16(19)4/h9-10,17-18,22H,5-8,11-13H2,1-4H3.
What are the key properties of ethyl 1-[2-hydroxy-3-(2,3,5-trimethylphenoxy)propyl]piperidine-3-carboxylate?
ethyl 1-[2-hydroxy-3-(2,3,5-trimethylphenoxy)propyl]piperidine-3-carboxylate has a molecular weight of 349.47 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-hydroxy-3-(2,3,5-trimethylphenoxy)propyl]piperidine-3-carboxylate is sourced from PubChem (CID 16807234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).