ethyl 1-[(2R)-2-(2,3-dimethylphenoxy)butanoyl]piperidine-4-carboxylate

C20H29NO4 — CID 99951586

IUPACethyl 1-[(2R)-2-(2,3-dimethylphenoxy)butanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)[C@@H](CC)Oc2cccc(C)c2C)CC1
InChIInChI=1S/C20H29NO4/c1-5-17(25-18-9-7-8-14(3)15(18)4)19(22)21-12-10-16(11-13-21)20(23)24-6-2/h7-9,16-17H,5-6,10-13H2,1-4H3/t17-/m1/s1
InChIKeyVEMMGZVSAMHKFT-QGZVFWFLSA-N
MW347.46 g/mol
LogP3.26
Rot. Bonds6

About ethyl 1-[(2R)-2-(2,3-dimethylphenoxy)butanoyl]piperidine-4-carboxylate

ethyl 1-[(2R)-2-(2,3-dimethylphenoxy)butanoyl]piperidine-4-carboxylate (PubChem CID 99951586) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is ethyl 1-[(2R)-2-(2,3-dimethylphenoxy)butanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2R)-2-(2,3-dimethylphenoxy)butanoyl]piperidine-4-carboxylate
PubChem CID99951586
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Nameethyl 1-[(2R)-2-(2,3-dimethylphenoxy)butanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)[C@@H](CC)Oc2cccc(C)c2C)CC1
InChIInChI=1S/C20H29NO4/c1-5-17(25-18-9-7-8-14(3)15(18)4)19(22)21-12-10-16(11-13-21)20(23)24-6-2/h7-9,16-17H,5-6,10-13H2,1-4H3/t17-/m1/s1
InChIKeyVEMMGZVSAMHKFT-QGZVFWFLSA-N
XLogP3.26
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(2,3-dimethylphenoxy)-1-(4-methylpiperidin-1-yl)butan-1-one
CID 94019570
(2S)-2-(2,3-dimethylphenoxy)-1-(4-ethylpiperazin-1-yl)butan-1-one
CID 99131307
ethyl 1-[(2R)-2-naphthalen-2-yloxybutanoyl]piperidine-4-carboxylate
CID 30392998
2-(2,3-dimethylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 46772607
(2S)-1-(4-benzhydrylpiperazin-1-yl)-2-(2,3-dimethylphenoxy)butan-1-one
CID 92685129
(2R)-2-(2-methylphenoxy)-1-piperidin-1-ylbutan-1-one
CID 93488066
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(2-methylphenoxy)butan-1-one
CID 111781944
ethyl 1-[(2S)-2-(2,3,5-trimethylphenoxy)propanoyl]piperidine-4-carboxylate
CID 93486703
2-(2-methylphenoxy)-1-[4-[2-(2-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]butan-1-one
CID 4981254
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2-methylphenoxy)butan-1-one;hydrochloride
CID 119648473
(2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-methylphenoxy)butan-1-one
CID 124612140
1-[(2S)-2-(2,5-dimethylphenoxy)butanoyl]piperidine-4-carboxamide
CID 92682966

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2R)-2-(2,3-dimethylphenoxy)butanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(2R)-2-(2,3-dimethylphenoxy)butanoyl]piperidine-4-carboxylate (CID 99951586) is ethyl 1-[(2R)-2-(2,3-dimethylphenoxy)butanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2R)-2-(2,3-dimethylphenoxy)butanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(2R)-2-(2,3-dimethylphenoxy)butanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)[C@@H](CC)Oc2cccc(C)c2C)CC1.
What is the InChIKey of ethyl 1-[(2R)-2-(2,3-dimethylphenoxy)butanoyl]piperidine-4-carboxylate?
The InChIKey is VEMMGZVSAMHKFT-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H29NO4/c1-5-17(25-18-9-7-8-14(3)15(18)4)19(22)21-12-10-16(11-13-21)20(23)24-6-2/h7-9,16-17H,5-6,10-13H2,1-4H3/t17-/m1/s1.
What are the key properties of ethyl 1-[(2R)-2-(2,3-dimethylphenoxy)butanoyl]piperidine-4-carboxylate?
ethyl 1-[(2R)-2-(2,3-dimethylphenoxy)butanoyl]piperidine-4-carboxylate has a molecular weight of 347.46 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2R)-2-(2,3-dimethylphenoxy)butanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 99951586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).