methyl 1-[2-(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)oxyacetyl]piperidine-4-carboxylate

C21H28N2O8S — CID 3367827

IUPACmethyl 1-[2-(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)oxyacetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)CC1
InChIInChI=1S/C21H28N2O8S/c1-15-3-4-17(32(27,28)23-9-11-30-12-10-23)13-18(15)21(26)31-14-19(24)22-7-5-16(6-8-22)20(25)29-2/h3-4,13,16H,5-12,14H2,1-2H3
InChIKeyJTWDMHLDXPYLPJ-UHFFFAOYSA-N
MW468.53 g/mol
LogP0.58
Rot. Bonds6

About methyl 1-[2-(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)oxyacetyl]piperidine-4-carboxylate

methyl 1-[2-(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)oxyacetyl]piperidine-4-carboxylate (PubChem CID 3367827) has the molecular formula C21H28N2O8S and a molecular weight of 468.53 g/mol. Its IUPAC name is methyl 1-[2-(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)oxyacetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)oxyacetyl]piperidine-4-carboxylate
PubChem CID3367827
Molecular FormulaC21H28N2O8S
Molecular Weight468.53 g/mol
Exact Mass468.16
IUPAC Namemethyl 1-[2-(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)oxyacetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)CC1
InChIInChI=1S/C21H28N2O8S/c1-15-3-4-17(32(27,28)23-9-11-30-12-10-23)13-18(15)21(26)31-14-19(24)22-7-5-16(6-8-22)20(25)29-2/h3-4,13,16H,5-12,14H2,1-2H3
InChIKeyJTWDMHLDXPYLPJ-UHFFFAOYSA-N
XLogP0.58
TPSA119.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(Cyclopentylamino)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2097778
[2-[(2,3-Dimethylcyclohexyl)amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 5094837
1-(4-Ethoxycarbonyl-benzenesulfonyl)-piperidine-4-carboxylic acid ethyl ester
CID 651852
1-(4-Methoxycarbonyl-benzenesulfonyl)-piperidine-4-carboxylic acid ethyl ester
CID 653545
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2362535
[2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2478441
[2-(4-Methylpiperidin-1-yl)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2587685
[1-(Cyclopentylamino)-1-oxopropan-2-yl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 3513905
Ethyl 1-(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)piperidine-4-carboxylate
CID 4143472
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 4207765
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 4389350
2-(2-Oxopyrrolidin-1-yl)ethyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 4645241

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)oxyacetyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)oxyacetyl]piperidine-4-carboxylate (CID 3367827) is methyl 1-[2-(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)oxyacetyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)oxyacetyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)oxyacetyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)CC1.
What is the InChIKey of methyl 1-[2-(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)oxyacetyl]piperidine-4-carboxylate?
The InChIKey is JTWDMHLDXPYLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O8S/c1-15-3-4-17(32(27,28)23-9-11-30-12-10-23)13-18(15)21(26)31-14-19(24)22-7-5-16(6-8-22)20(25)29-2/h3-4,13,16H,5-12,14H2,1-2H3.
What are the key properties of methyl 1-[2-(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)oxyacetyl]piperidine-4-carboxylate?
methyl 1-[2-(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)oxyacetyl]piperidine-4-carboxylate has a molecular weight of 468.53 g/mol, XLogP of 0.58, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)oxyacetyl]piperidine-4-carboxylate is sourced from PubChem (CID 3367827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).