ethyl (3S)-1-[2-(2,4-dimethylphenoxy)acetyl]piperidine-3-carboxylate

C18H25NO4 — CID 51969349

IUPACethyl (3S)-1-[2-(2,4-dimethylphenoxy)acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)COc2ccc(C)cc2C)C1
InChIInChI=1S/C18H25NO4/c1-4-22-18(21)15-6-5-9-19(11-15)17(20)12-23-16-8-7-13(2)10-14(16)3/h7-8,10,15H,4-6,9,11-12H2,1-3H3/t15-/m0/s1
InChIKeyFRFLDPKTCUELLC-HNNXBMFYSA-N
MW319.40 g/mol
LogP2.48
Rot. Bonds5

About ethyl (3S)-1-[2-(2,4-dimethylphenoxy)acetyl]piperidine-3-carboxylate

ethyl (3S)-1-[2-(2,4-dimethylphenoxy)acetyl]piperidine-3-carboxylate (PubChem CID 51969349) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is ethyl (3S)-1-[2-(2,4-dimethylphenoxy)acetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[2-(2,4-dimethylphenoxy)acetyl]piperidine-3-carboxylate
PubChem CID51969349
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Nameethyl (3S)-1-[2-(2,4-dimethylphenoxy)acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)COc2ccc(C)cc2C)C1
InChIInChI=1S/C18H25NO4/c1-4-22-18(21)15-6-5-9-19(11-15)17(20)12-23-16-8-7-13(2)10-14(16)3/h7-8,10,15H,4-6,9,11-12H2,1-3H3/t15-/m0/s1
InChIKeyFRFLDPKTCUELLC-HNNXBMFYSA-N
XLogP2.48
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R)-1-[2-(2-methoxy-4-methylphenoxy)acetyl]piperidine-3-carboxylate
CID 94014623
ethyl (3R)-1-(2,4-dimethylbenzoyl)piperidine-3-carboxylate
CID 81338523
1-(3-aminopyrrolidin-1-yl)-2-(2,4-dimethylphenoxy)ethanone;hydrochloride
CID 119482915
ethyl (3S)-1-[2-(4-propoxyphenoxy)acetyl]piperidine-3-carboxylate
CID 51969024
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-dimethylphenoxy)ethanone
CID 124611774
ethyl 1-[2-(4-methylphenyl)acetyl]piperidine-3-carboxylate
CID 2940373
ethyl (3R)-1-[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]piperidine-3-carboxylate
CID 51969368
ethyl 1-(2-methoxyacetyl)piperidine-3-carboxylate
CID 4778007
1-(4-aminopiperidin-1-yl)-2-(2,4-dimethylphenoxy)ethanone;hydrochloride
CID 119375533
ethyl (3R)-1-[2-(3-methylphenyl)acetyl]piperidine-3-carboxylate
CID 81338801
2-(2,4-dimethylphenoxy)-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 17217256
(3S)-1-[2-(2-chloro-5-methylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 78923375

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[2-(2,4-dimethylphenoxy)acetyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[2-(2,4-dimethylphenoxy)acetyl]piperidine-3-carboxylate (CID 51969349) is ethyl (3S)-1-[2-(2,4-dimethylphenoxy)acetyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[2-(2,4-dimethylphenoxy)acetyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[2-(2,4-dimethylphenoxy)acetyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)COc2ccc(C)cc2C)C1.
What is the InChIKey of ethyl (3S)-1-[2-(2,4-dimethylphenoxy)acetyl]piperidine-3-carboxylate?
The InChIKey is FRFLDPKTCUELLC-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-4-22-18(21)15-6-5-9-19(11-15)17(20)12-23-16-8-7-13(2)10-14(16)3/h7-8,10,15H,4-6,9,11-12H2,1-3H3/t15-/m0/s1.
What are the key properties of ethyl (3S)-1-[2-(2,4-dimethylphenoxy)acetyl]piperidine-3-carboxylate?
ethyl (3S)-1-[2-(2,4-dimethylphenoxy)acetyl]piperidine-3-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[2-(2,4-dimethylphenoxy)acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 51969349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).