ethyl 1-[2-(4-chloro-2-methylphenoxy)acetyl]piperidine-4-carboxylate

C17H22ClNO4 — CID 740901

IUPACethyl 1-[2-(4-chloro-2-methylphenoxy)acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COc2ccc(Cl)cc2C)CC1
InChIInChI=1S/C17H22ClNO4/c1-3-22-17(21)13-6-8-19(9-7-13)16(20)11-23-15-5-4-14(18)10-12(15)2/h4-5,10,13H,3,6-9,11H2,1-2H3
InChIKeyLWDBPPYRAAJEKV-UHFFFAOYSA-N
MW339.82 g/mol
LogP2.83
Rot. Bonds5

About ethyl 1-[2-(4-chloro-2-methylphenoxy)acetyl]piperidine-4-carboxylate

ethyl 1-[2-(4-chloro-2-methylphenoxy)acetyl]piperidine-4-carboxylate (PubChem CID 740901) has the molecular formula C17H22ClNO4 and a molecular weight of 339.82 g/mol. Its IUPAC name is ethyl 1-[2-(4-chloro-2-methylphenoxy)acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(4-chloro-2-methylphenoxy)acetyl]piperidine-4-carboxylate
PubChem CID740901
Molecular FormulaC17H22ClNO4
Molecular Weight339.82 g/mol
Exact Mass339.12
IUPAC Nameethyl 1-[2-(4-chloro-2-methylphenoxy)acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COc2ccc(Cl)cc2C)CC1
InChIInChI=1S/C17H22ClNO4/c1-3-22-17(21)13-6-8-19(9-7-13)16(20)11-23-15-5-4-14(18)10-12(15)2/h4-5,10,13H,3,6-9,11H2,1-2H3
InChIKeyLWDBPPYRAAJEKV-UHFFFAOYSA-N
XLogP2.83
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-Chloro-2-methylphenoxy)acetyl]-3,5-dimethylpiperidine
CID 2931607
[1-(Dimethylamino)-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate
CID 658406
1-[(4-Chloro-2-methylphenoxy)acetyl]-4-methylpiperazine
CID 774163
Methyl 1-[2-(2,4-dichlorophenoxy)propanoyl]piperidine-4-carboxylate
CID 2940357
N-[2-(5-chloro-2-phenylmethoxyphenyl)ethyl]-N-propylpropan-1-amine;oxalic acid
CID 18986840
4-[2-[5-Chloro-2-(2-phenylethoxy)phenyl]ethyl]morpholine;oxalic acid
CID 18986847
1-[2-(4-Chlorophenoxy)-2-methylpropanoyl]piperidine-4-carboxamide
CID 754662
2-(4-Chloro-2-methylphenoxy)-1-(piperidin-1-yl)ethanone
CID 774159
Methyl 1-[2-(4-chlorophenoxy)acetyl]piperidine-4-carboxylate
CID 798758
4-[(4-Chloro-2-isopropyl-5-methylphenoxy)acetyl]morpholine
CID 895162
4-(4-Chlorophenoxy)-1-(4-methylpiperidin-1-yl)butan-1-one
CID 1565337
4-(4-Chloro-2-methylphenoxy)-1-(4-methylpiperazin-1-yl)butan-1-one
CID 2082722

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(4-chloro-2-methylphenoxy)acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(4-chloro-2-methylphenoxy)acetyl]piperidine-4-carboxylate (CID 740901) is ethyl 1-[2-(4-chloro-2-methylphenoxy)acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(4-chloro-2-methylphenoxy)acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(4-chloro-2-methylphenoxy)acetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)COc2ccc(Cl)cc2C)CC1.
What is the InChIKey of ethyl 1-[2-(4-chloro-2-methylphenoxy)acetyl]piperidine-4-carboxylate?
The InChIKey is LWDBPPYRAAJEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO4/c1-3-22-17(21)13-6-8-19(9-7-13)16(20)11-23-15-5-4-14(18)10-12(15)2/h4-5,10,13H,3,6-9,11H2,1-2H3.
What are the key properties of ethyl 1-[2-(4-chloro-2-methylphenoxy)acetyl]piperidine-4-carboxylate?
ethyl 1-[2-(4-chloro-2-methylphenoxy)acetyl]piperidine-4-carboxylate has a molecular weight of 339.82 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(4-chloro-2-methylphenoxy)acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 740901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).