(2R)-2-benzyl-2-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylic acid

C21H25NO5S — CID 87064750

IUPAC(2R)-2-benzyl-2-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)OC[C@]2(Cc3ccccc3)CCCCN2C(=O)O)cc1
InChIInChI=1S/C21H25NO5S/c1-17-9-11-19(12-10-17)28(25,26)27-16-21(15-18-7-3-2-4-8-18)13-5-6-14-22(21)20(23)24/h2-4,7-12H,5-6,13-16H2,1H3,(H,23,24)/t21-/m1/s1
InChIKeyBUOMDEWVZYEUNX-OAQYLSRUSA-N
MW403.50 g/mol
LogP3.85
Rot. Bonds6

About (2R)-2-benzyl-2-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylic acid

(2R)-2-benzyl-2-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylic acid (PubChem CID 87064750) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is (2R)-2-benzyl-2-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-benzyl-2-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylic acid
PubChem CID87064750
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Name(2R)-2-benzyl-2-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)OC[C@]2(Cc3ccccc3)CCCCN2C(=O)O)cc1
InChIInChI=1S/C21H25NO5S/c1-17-9-11-19(12-10-17)28(25,26)27-16-21(15-18-7-3-2-4-8-18)13-5-6-14-22(21)20(23)24/h2-4,7-12H,5-6,13-16H2,1H3,(H,23,24)/t21-/m1/s1
InChIKeyBUOMDEWVZYEUNX-OAQYLSRUSA-N
XLogP3.85
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (2R)-2-benzyl-2-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylic acid 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

(1-phenylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 14936071
3-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid
CID 130297123
(2R)-3-tert-butyl-2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid
CID 87389318
2-amino-2-benzylpiperidine-1-carboxylic acid
CID 151407806
(4-acetamido-4-benzylpiperidin-1-yl) 4-methylbenzenesulfonate
CID 57108329
(1-ethylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 87058706
(4-methylphenyl)sulfonyloxymethyl pyrrolidine-1-carboxylate
CID 140882249
ethyl 5-(2-benzyl-2-ethylpyrrolidin-1-yl)-1,3,4-oxadiazole-2-carboxylate
CID 167777783
3-aminopropanoic acid;benzyl 4-methylbenzenesulfonate
CID 162108927
(4-methylphenyl)sulfonylmethyl benzenesulfonate
CID 588187
4-methyl-4-[2-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carboxylic acid
CID 141134437
N-benzyl-N-(4-methylphenyl)sulfonylpyrrolidine-1-carboxamide
CID 43995446

Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzyl-2-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylic acid?
The IUPAC name of (2R)-2-benzyl-2-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylic acid (CID 87064750) is (2R)-2-benzyl-2-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for (2R)-2-benzyl-2-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylic acid?
The canonical SMILES for (2R)-2-benzyl-2-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylic acid is Cc1ccc(S(=O)(=O)OC[C@]2(Cc3ccccc3)CCCCN2C(=O)O)cc1.
What is the InChIKey of (2R)-2-benzyl-2-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylic acid?
The InChIKey is BUOMDEWVZYEUNX-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H25NO5S/c1-17-9-11-19(12-10-17)28(25,26)27-16-21(15-18-7-3-2-4-8-18)13-5-6-14-22(21)20(23)24/h2-4,7-12H,5-6,13-16H2,1H3,(H,23,24)/t21-/m1/s1.
What are the key properties of (2R)-2-benzyl-2-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylic acid?
(2R)-2-benzyl-2-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylic acid has a molecular weight of 403.50 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-benzyl-2-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 87064750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).