methyl 1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidine-4-carboxylate

C17H22ClNO4 — CID 94870315

IUPACmethyl 1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)COc2cc(C)c(Cl)c(C)c2)CC1
InChIInChI=1S/C17H22ClNO4/c1-11-8-14(9-12(2)16(11)18)23-10-15(20)19-6-4-13(5-7-19)17(21)22-3/h8-9,13H,4-7,10H2,1-3H3
InChIKeyOVNZVSRWFDSQCN-UHFFFAOYSA-N
MW339.82 g/mol
LogP2.75
Rot. Bonds4

About methyl 1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidine-4-carboxylate

methyl 1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidine-4-carboxylate (PubChem CID 94870315) has the molecular formula C17H22ClNO4 and a molecular weight of 339.82 g/mol. Its IUPAC name is methyl 1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidine-4-carboxylate
PubChem CID94870315
Molecular FormulaC17H22ClNO4
Molecular Weight339.82 g/mol
Exact Mass339.12
IUPAC Namemethyl 1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)COc2cc(C)c(Cl)c(C)c2)CC1
InChIInChI=1S/C17H22ClNO4/c1-11-8-14(9-12(2)16(11)18)23-10-15(20)19-6-4-13(5-7-19)17(21)22-3/h8-9,13H,4-7,10H2,1-3H3
InChIKeyOVNZVSRWFDSQCN-UHFFFAOYSA-N
XLogP2.75
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chloro-3,5-dimethylphenoxy)-1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 3559203
2-(4-chloro-3,5-dimethylphenoxy)-1-(3-methoxypyrrolidin-1-yl)ethanone
CID 108754234
1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-2-methoxyethanone
CID 108535690
2-chloro-N-[1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidin-4-yl]propanamide
CID 108565024
1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidin-4-one
CID 39405856
1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-4-(dimethylsulfamoylamino)piperidine
CID 108565003
3-chloro-1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one
CID 108568707
N-[1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidin-4-yl]pentanamide
CID 108555517
1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-3-cyclohexylpropan-1-one
CID 108535677
methyl 1-[2-[4-(trifluoromethyl)phenoxy]acetyl]piperidine-4-carboxylate
CID 84603993
methyl 1-[2-(4-propylphenoxy)acetyl]piperidine-4-carboxylate
CID 108754998
2-(4-chloro-3,5-dimethylphenoxy)-N-[1-(3-methoxypropanoyl)piperidin-4-yl]acetamide
CID 108552764

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidine-4-carboxylate (CID 94870315) is methyl 1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)COc2cc(C)c(Cl)c(C)c2)CC1.
What is the InChIKey of methyl 1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidine-4-carboxylate?
The InChIKey is OVNZVSRWFDSQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO4/c1-11-8-14(9-12(2)16(11)18)23-10-15(20)19-6-4-13(5-7-19)17(21)22-3/h8-9,13H,4-7,10H2,1-3H3.
What are the key properties of methyl 1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidine-4-carboxylate?
methyl 1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidine-4-carboxylate has a molecular weight of 339.82 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 94870315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).