methyl 1-[2-[1-(3-chlorophenyl)cyclohexanecarbonyl]oxyacetyl]piperidine-4-carboxylate

C22H28ClNO5 — CID 55546439

IUPACmethyl 1-[2-[1-(3-chlorophenyl)cyclohexanecarbonyl]oxyacetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)COC(=O)C2(c3cccc(Cl)c3)CCCCC2)CC1
InChIInChI=1S/C22H28ClNO5/c1-28-20(26)16-8-12-24(13-9-16)19(25)15-29-21(27)22(10-3-2-4-11-22)17-6-5-7-18(23)14-17/h5-7,14,16H,2-4,8-13,15H2,1H3
InChIKeyIJAYDRXOYAHKGV-UHFFFAOYSA-N
MW421.92 g/mol
LogP3.50
Rot. Bonds5

About methyl 1-[2-[1-(3-chlorophenyl)cyclohexanecarbonyl]oxyacetyl]piperidine-4-carboxylate

methyl 1-[2-[1-(3-chlorophenyl)cyclohexanecarbonyl]oxyacetyl]piperidine-4-carboxylate (PubChem CID 55546439) has the molecular formula C22H28ClNO5 and a molecular weight of 421.92 g/mol. Its IUPAC name is methyl 1-[2-[1-(3-chlorophenyl)cyclohexanecarbonyl]oxyacetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[1-(3-chlorophenyl)cyclohexanecarbonyl]oxyacetyl]piperidine-4-carboxylate
PubChem CID55546439
Molecular FormulaC22H28ClNO5
Molecular Weight421.92 g/mol
Exact Mass421.17
IUPAC Namemethyl 1-[2-[1-(3-chlorophenyl)cyclohexanecarbonyl]oxyacetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)COC(=O)C2(c3cccc(Cl)c3)CCCCC2)CC1
InChIInChI=1S/C22H28ClNO5/c1-28-20(26)16-8-12-24(13-9-16)19(25)15-29-21(27)22(10-3-2-4-11-22)17-6-5-7-18(23)14-17/h5-7,14,16H,2-4,8-13,15H2,1H3
InChIKeyIJAYDRXOYAHKGV-UHFFFAOYSA-N
XLogP3.50
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.92
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-[2-[1-(4-fluorophenyl)cyclobutanecarbonyl]oxyacetyl]piperidine-4-carboxylate
CID 55538522
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 1-(3-chlorophenyl)cyclobutane-1-carboxylate
CID 55537955
[1-(3-chlorophenyl)cyclohexyl]-(4-methoxypiperidin-1-yl)methanone
CID 134048238
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 1-(3-chlorophenyl)cyclobutane-1-carboxylate
CID 55538064
ethyl 1-[2-[1-(4-fluorophenyl)cyclobutanecarbonyl]oxyacetyl]piperidine-4-carboxylate
CID 55533099
methyl 1-[2-(2-amino-3-chlorobenzoyl)oxyacetyl]piperidine-4-carboxylate
CID 17435665
methyl 1-[2-[3-[(3-chlorophenyl)sulfonylamino]propanoyloxy]acetyl]piperidine-4-carboxylate
CID 42982150
(2-amino-2-oxoethyl) 1-(3-chlorophenyl)cyclopropane-1-carboxylate
CID 51088811
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 55314295
[2-(3,5-dicarbamoylanilino)-2-oxoethyl] 1-(3-chlorophenyl)cyclohexane-1-carboxylate
CID 30656999
[1-(3-chlorophenyl)cyclohexyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 111560944
[3-(aminomethyl)pyrrolidin-1-yl]-[1-(3-chlorophenyl)cyclopentyl]methanone
CID 119486633

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[1-(3-chlorophenyl)cyclohexanecarbonyl]oxyacetyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-[1-(3-chlorophenyl)cyclohexanecarbonyl]oxyacetyl]piperidine-4-carboxylate (CID 55546439) is methyl 1-[2-[1-(3-chlorophenyl)cyclohexanecarbonyl]oxyacetyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[1-(3-chlorophenyl)cyclohexanecarbonyl]oxyacetyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-[1-(3-chlorophenyl)cyclohexanecarbonyl]oxyacetyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)COC(=O)C2(c3cccc(Cl)c3)CCCCC2)CC1.
What is the InChIKey of methyl 1-[2-[1-(3-chlorophenyl)cyclohexanecarbonyl]oxyacetyl]piperidine-4-carboxylate?
The InChIKey is IJAYDRXOYAHKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClNO5/c1-28-20(26)16-8-12-24(13-9-16)19(25)15-29-21(27)22(10-3-2-4-11-22)17-6-5-7-18(23)14-17/h5-7,14,16H,2-4,8-13,15H2,1H3.
What are the key properties of methyl 1-[2-[1-(3-chlorophenyl)cyclohexanecarbonyl]oxyacetyl]piperidine-4-carboxylate?
methyl 1-[2-[1-(3-chlorophenyl)cyclohexanecarbonyl]oxyacetyl]piperidine-4-carboxylate has a molecular weight of 421.92 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[1-(3-chlorophenyl)cyclohexanecarbonyl]oxyacetyl]piperidine-4-carboxylate is sourced from PubChem (CID 55546439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).