ethyl 1-[(4-methylphenyl)methylsulfonyl]piperidine-3-carboxylate

C16H23NO4S — CID 110756011

IUPACethyl 1-[(4-methylphenyl)methylsulfonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)Cc2ccc(C)cc2)C1
InChIInChI=1S/C16H23NO4S/c1-3-21-16(18)15-5-4-10-17(11-15)22(19,20)12-14-8-6-13(2)7-9-14/h6-9,15H,3-5,10-12H2,1-2H3
InChIKeyYLQVTEYIWMPCPM-UHFFFAOYSA-N
MW325.43 g/mol
LogP2.10
Rot. Bonds5

About ethyl 1-[(4-methylphenyl)methylsulfonyl]piperidine-3-carboxylate

ethyl 1-[(4-methylphenyl)methylsulfonyl]piperidine-3-carboxylate (PubChem CID 110756011) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is ethyl 1-[(4-methylphenyl)methylsulfonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-methylphenyl)methylsulfonyl]piperidine-3-carboxylate
PubChem CID110756011
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Nameethyl 1-[(4-methylphenyl)methylsulfonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)Cc2ccc(C)cc2)C1
InChIInChI=1S/C16H23NO4S/c1-3-21-16(18)15-5-4-10-17(11-15)22(19,20)12-14-8-6-13(2)7-9-14/h6-9,15H,3-5,10-12H2,1-2H3
InChIKeyYLQVTEYIWMPCPM-UHFFFAOYSA-N
XLogP2.10
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 1-[(4-methylphenyl)methylsulfonyl]piperidine-3-carboxylate 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 (3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884372
ethyl (3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884371
ethyl (3S)-1-[4-[4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]sulfonylphenyl]phenyl]sulfonylpiperidine-3-carboxylate
CID 98207041
ethyl (3S)-1-(methylsulfonylmethylsulfonyl)piperidine-3-carboxylate
CID 82843374
ethyl (3R)-1-pyrrolidin-1-ylsulfonylpiperidine-3-carboxylate
CID 81318780
ethyl 1-[2-(4-methylphenyl)acetyl]piperidine-3-carboxylate
CID 2940373
ethyl (3S)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxylate
CID 7299644
ethyl (3R)-1-(4-sulfamoylphenyl)sulfonylpiperidine-3-carboxylate
CID 2198274
(3R)-1-ethylsulfonyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 40515569
N-methyl-1-[(4-methylphenyl)methylsulfonyl]piperidin-3-amine
CID 110868419
ethyl (3R)-1-[4-(4-methylsulfonylphenyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 170561359
(3R)-1-[(4-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641842

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-methylphenyl)methylsulfonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[(4-methylphenyl)methylsulfonyl]piperidine-3-carboxylate (CID 110756011) is ethyl 1-[(4-methylphenyl)methylsulfonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(4-methylphenyl)methylsulfonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[(4-methylphenyl)methylsulfonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(S(=O)(=O)Cc2ccc(C)cc2)C1.
What is the InChIKey of ethyl 1-[(4-methylphenyl)methylsulfonyl]piperidine-3-carboxylate?
The InChIKey is YLQVTEYIWMPCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-3-21-16(18)15-5-4-10-17(11-15)22(19,20)12-14-8-6-13(2)7-9-14/h6-9,15H,3-5,10-12H2,1-2H3.
What are the key properties of ethyl 1-[(4-methylphenyl)methylsulfonyl]piperidine-3-carboxylate?
ethyl 1-[(4-methylphenyl)methylsulfonyl]piperidine-3-carboxylate has a molecular weight of 325.43 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-methylphenyl)methylsulfonyl]piperidine-3-carboxylate is sourced from PubChem (CID 110756011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).