ethyl 2-[1-(4-methylphenyl)sulfonyl-4-piperidin-1-ylpyrrolidin-3-yl]acetate

C20H30N2O4S — CID 101189534

IUPACethyl 2-[1-(4-methylphenyl)sulfonyl-4-piperidin-1-ylpyrrolidin-3-yl]acetate
SMILESCCOC(=O)CC1CN(S(=O)(=O)c2ccc(C)cc2)CC1N1CCCCC1
InChIInChI=1S/C20H30N2O4S/c1-3-26-20(23)13-17-14-22(15-19(17)21-11-5-4-6-12-21)27(24,25)18-9-7-16(2)8-10-18/h7-10,17,19H,3-6,11-15H2,1-2H3
InChIKeyMRDRZWZTUSWQCJ-UHFFFAOYSA-N
MW394.54 g/mol
LogP2.42
Rot. Bonds6

About ethyl 2-[1-(4-methylphenyl)sulfonyl-4-piperidin-1-ylpyrrolidin-3-yl]acetate

ethyl 2-[1-(4-methylphenyl)sulfonyl-4-piperidin-1-ylpyrrolidin-3-yl]acetate (PubChem CID 101189534) has the molecular formula C20H30N2O4S and a molecular weight of 394.54 g/mol. Its IUPAC name is ethyl 2-[1-(4-methylphenyl)sulfonyl-4-piperidin-1-ylpyrrolidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-(4-methylphenyl)sulfonyl-4-piperidin-1-ylpyrrolidin-3-yl]acetate
PubChem CID101189534
Molecular FormulaC20H30N2O4S
Molecular Weight394.54 g/mol
Exact Mass394.19
IUPAC Nameethyl 2-[1-(4-methylphenyl)sulfonyl-4-piperidin-1-ylpyrrolidin-3-yl]acetate
SMILESCCOC(=O)CC1CN(S(=O)(=O)c2ccc(C)cc2)CC1N1CCCCC1
InChIInChI=1S/C20H30N2O4S/c1-3-26-20(23)13-17-14-22(15-19(17)21-11-5-4-6-12-21)27(24,25)18-9-7-16(2)8-10-18/h7-10,17,19H,3-6,11-15H2,1-2H3
InChIKeyMRDRZWZTUSWQCJ-UHFFFAOYSA-N
XLogP2.42
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[1-(4-methylphenyl)sulfonyl-4-piperidin-1-ylpyrrolidin-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 1-[(4-methylphenyl)sulfonyl]piperidine-4-carboxylate
CID 818681
Ethyl 1-tosylpiperidine-3-carboxylate
CID 2904514
Ethyl 1-[(4-ethylphenyl)sulfonyl]-4-piperidinecarboxylate
CID 593546
Ethyl 1-[2-methyl-2-[(4-methylphenyl)sulfonylamino]propyl]piperidine-4-carboxylate
CID 2320108
Ethyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate
CID 3861154
methyl (2S)-1-[(3R,4R)-4-[(4-methylphenyl)sulfonylamino]piperidin-3-yl]pyrrolidine-2-carboxylate
CID 145952562
methyl (1R,2R,5S,6R)-3-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 134949133
Ethyl 2-[1-butyl-4-(4-methylphenyl)sulfonylpiperazin-2-yl]acetate
CID 140964378
[2-[1-Methyl-3-[(4-pentylphenyl)sulfonylamino]pyrrolidin-3-yl]acetyl] 2,2,2-trifluoroacetate
CID 87183535
[2-[1,1-Dimethyl-3-[(4-pentylphenyl)sulfonylamino]pyrrolidin-1-ium-3-yl]acetyl] 2,2,2-trifluoroacetate
CID 90056973
ethyl (1S,5R)-3-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate
CID 171633674
L-1-(p-Tolylsulfonyl)proline ethyl ester
CID 25421169

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(4-methylphenyl)sulfonyl-4-piperidin-1-ylpyrrolidin-3-yl]acetate?
The IUPAC name of ethyl 2-[1-(4-methylphenyl)sulfonyl-4-piperidin-1-ylpyrrolidin-3-yl]acetate (CID 101189534) is ethyl 2-[1-(4-methylphenyl)sulfonyl-4-piperidin-1-ylpyrrolidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[1-(4-methylphenyl)sulfonyl-4-piperidin-1-ylpyrrolidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[1-(4-methylphenyl)sulfonyl-4-piperidin-1-ylpyrrolidin-3-yl]acetate is CCOC(=O)CC1CN(S(=O)(=O)c2ccc(C)cc2)CC1N1CCCCC1.
What is the InChIKey of ethyl 2-[1-(4-methylphenyl)sulfonyl-4-piperidin-1-ylpyrrolidin-3-yl]acetate?
The InChIKey is MRDRZWZTUSWQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O4S/c1-3-26-20(23)13-17-14-22(15-19(17)21-11-5-4-6-12-21)27(24,25)18-9-7-16(2)8-10-18/h7-10,17,19H,3-6,11-15H2,1-2H3.
What are the key properties of ethyl 2-[1-(4-methylphenyl)sulfonyl-4-piperidin-1-ylpyrrolidin-3-yl]acetate?
ethyl 2-[1-(4-methylphenyl)sulfonyl-4-piperidin-1-ylpyrrolidin-3-yl]acetate has a molecular weight of 394.54 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(4-methylphenyl)sulfonyl-4-piperidin-1-ylpyrrolidin-3-yl]acetate is sourced from PubChem (CID 101189534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).