ethyl 1-[2-hydroxy-3-(3-methyl-5-propan-2-ylphenoxy)propyl]piperidine-4-carboxylate

C21H33NO4 — CID 3357686

IUPACethyl 1-[2-hydroxy-3-(3-methyl-5-propan-2-ylphenoxy)propyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC(O)COc2cc(C)cc(C(C)C)c2)CC1
InChIInChI=1S/C21H33NO4/c1-5-25-21(24)17-6-8-22(9-7-17)13-19(23)14-26-20-11-16(4)10-18(12-20)15(2)3/h10-12,15,17,19,23H,5-9,13-14H2,1-4H3
InChIKeyUBRDAWJOQPBECE-UHFFFAOYSA-N
MW363.50 g/mol
LogP3.13
Rot. Bonds8

About ethyl 1-[2-hydroxy-3-(3-methyl-5-propan-2-ylphenoxy)propyl]piperidine-4-carboxylate

ethyl 1-[2-hydroxy-3-(3-methyl-5-propan-2-ylphenoxy)propyl]piperidine-4-carboxylate (PubChem CID 3357686) has the molecular formula C21H33NO4 and a molecular weight of 363.50 g/mol. Its IUPAC name is ethyl 1-[2-hydroxy-3-(3-methyl-5-propan-2-ylphenoxy)propyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-hydroxy-3-(3-methyl-5-propan-2-ylphenoxy)propyl]piperidine-4-carboxylate
PubChem CID3357686
Molecular FormulaC21H33NO4
Molecular Weight363.50 g/mol
Exact Mass363.24
IUPAC Nameethyl 1-[2-hydroxy-3-(3-methyl-5-propan-2-ylphenoxy)propyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC(O)COc2cc(C)cc(C(C)C)c2)CC1
InChIInChI=1S/C21H33NO4/c1-5-25-21(24)17-6-8-22(9-7-17)13-19(23)14-26-20-11-16(4)10-18(12-20)15(2)3/h10-12,15,17,19,23H,5-9,13-14H2,1-4H3
InChIKeyUBRDAWJOQPBECE-UHFFFAOYSA-N
XLogP3.13
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[2-hydroxy-3-(3-methylphenoxy)propyl]pyrrolidine-3-carboxylate
CID 166256415
ethyl 1-[(2S)-3-(6-bromonaphthalen-2-yl)oxy-2-hydroxypropyl]piperidine-4-carboxylate
CID 92503993
ethyl 1-[2-hydroxy-3-(4-nitrophenoxy)propyl]piperidine-4-carboxylate
CID 3409235
1-(3,5-dimethylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 3386373
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methyl-5-propan-2-ylphenoxy)propan-2-ol
CID 2381510
ethyl 1-[(2S)-2-hydroxy-3-[(1S)-1-phenylpropoxy]propyl]piperidine-4-carboxylate
CID 7025209
ethyl 1-[2-hydroxy-3-(1-phenylpropoxy)propyl]piperidine-4-carboxylate chloride
CID 53352733
1-(3,5-dimethylphenoxy)-3-(4-propan-2-ylpiperazin-1-yl)propan-2-ol
CID 110887833
ethyl 4-[(2S)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]piperazine-1-carboxylate
CID 1039038
ethyl 1-[2-hydroxy-3-(2,3,5-trimethylphenoxy)propyl]piperidine-3-carboxylate
CID 16807234
ethyl 1-[(2S)-2-hydroxy-3-[3-(4-methoxyphenyl)-2-methyl-4-oxochromen-7-yl]oxypropyl]piperidine-4-carboxylate
CID 40948421
ethyl (3R)-1-[(2S)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]piperidine-3-carboxylate
CID 51680135

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-hydroxy-3-(3-methyl-5-propan-2-ylphenoxy)propyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-hydroxy-3-(3-methyl-5-propan-2-ylphenoxy)propyl]piperidine-4-carboxylate (CID 3357686) is ethyl 1-[2-hydroxy-3-(3-methyl-5-propan-2-ylphenoxy)propyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-hydroxy-3-(3-methyl-5-propan-2-ylphenoxy)propyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-hydroxy-3-(3-methyl-5-propan-2-ylphenoxy)propyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(CC(O)COc2cc(C)cc(C(C)C)c2)CC1.
What is the InChIKey of ethyl 1-[2-hydroxy-3-(3-methyl-5-propan-2-ylphenoxy)propyl]piperidine-4-carboxylate?
The InChIKey is UBRDAWJOQPBECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO4/c1-5-25-21(24)17-6-8-22(9-7-17)13-19(23)14-26-20-11-16(4)10-18(12-20)15(2)3/h10-12,15,17,19,23H,5-9,13-14H2,1-4H3.
What are the key properties of ethyl 1-[2-hydroxy-3-(3-methyl-5-propan-2-ylphenoxy)propyl]piperidine-4-carboxylate?
ethyl 1-[2-hydroxy-3-(3-methyl-5-propan-2-ylphenoxy)propyl]piperidine-4-carboxylate has a molecular weight of 363.50 g/mol, XLogP of 3.13, 8 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-(3-methyl-5-propan-2-ylphenoxy)propyl]piperidine-4-carboxylate is sourced from PubChem (CID 3357686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).