(2R,4R)-4-[2-(4-methylphenyl)sulfonyloxyethyl]-2-propan-2-ylpiperidine-1-carboxylic acid

C18H27NO5S — CID 141194551

IUPAC(2R,4R)-4-[2-(4-methylphenyl)sulfonyloxyethyl]-2-propan-2-ylpiperidine-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)OCC[C@@H]2CCN(C(=O)O)[C@@H](C(C)C)C2)cc1
InChIInChI=1S/C18H27NO5S/c1-13(2)17-12-15(8-10-19(17)18(20)21)9-11-24-25(22,23)16-6-4-14(3)5-7-16/h4-7,13,15,17H,8-12H2,1-3H3,(H,20,21)/t15-,17+/m0/s1
InChIKeyGJHRROFPOLPWGT-DOTOQJQBSA-N
MW369.48 g/mol
LogP3.51
Rot. Bonds6

About (2R,4R)-4-[2-(4-methylphenyl)sulfonyloxyethyl]-2-propan-2-ylpiperidine-1-carboxylic acid

(2R,4R)-4-[2-(4-methylphenyl)sulfonyloxyethyl]-2-propan-2-ylpiperidine-1-carboxylic acid (PubChem CID 141194551) has the molecular formula C18H27NO5S and a molecular weight of 369.48 g/mol. Its IUPAC name is (2R,4R)-4-[2-(4-methylphenyl)sulfonyloxyethyl]-2-propan-2-ylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-4-[2-(4-methylphenyl)sulfonyloxyethyl]-2-propan-2-ylpiperidine-1-carboxylic acid
PubChem CID141194551
Molecular FormulaC18H27NO5S
Molecular Weight369.48 g/mol
Exact Mass369.16
IUPAC Name(2R,4R)-4-[2-(4-methylphenyl)sulfonyloxyethyl]-2-propan-2-ylpiperidine-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)OCC[C@@H]2CCN(C(=O)O)[C@@H](C(C)C)C2)cc1
InChIInChI=1S/C18H27NO5S/c1-13(2)17-12-15(8-10-19(17)18(20)21)9-11-24-25(22,23)16-6-4-14(3)5-7-16/h4-7,13,15,17H,8-12H2,1-3H3,(H,20,21)/t15-,17+/m0/s1
InChIKeyGJHRROFPOLPWGT-DOTOQJQBSA-N
XLogP3.51
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carboxylic acid
CID 57002173
2-(1-formylpiperidin-4-yl)ethyl 4-methylbenzenesulfonate;4-(2-hydroxyethyl)piperidine-1-carbaldehyde
CID 158185948
methyl 3-[2-(4-methylphenyl)sulfonyloxyethyl]cyclobutane-1-carboxylate
CID 135394310
(2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid
CID 22867973
(3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid
CID 89159066
methyl 2-[(2R,4S)-1-(4-methylphenyl)sulfonyl-2-propan-2-ylpiperidin-4-yl]acetate
CID 101353972
2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethyl 4-methylbenzenesulfonate
CID 59042580
methyl (2S)-2-[[4-[2-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carbonyl]amino]-4-methylsulfanylbutanoate
CID 59154183
9-(4-methylphenyl)sulfonyloxynonanoic acid
CID 167464565
2-(1-formylpiperidin-4-yl)ethyl 4-methylbenzenesulfonate;1-N,1-N,1-N',1-N'-tetramethylethene-1,1-diamine
CID 91287343
7-cyclohexylheptyl 4-methylbenzenesulfonate
CID 134943584
2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl 4-methylbenzenesulfonate
CID 139947969

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-[2-(4-methylphenyl)sulfonyloxyethyl]-2-propan-2-ylpiperidine-1-carboxylic acid?
The IUPAC name of (2R,4R)-4-[2-(4-methylphenyl)sulfonyloxyethyl]-2-propan-2-ylpiperidine-1-carboxylic acid (CID 141194551) is (2R,4R)-4-[2-(4-methylphenyl)sulfonyloxyethyl]-2-propan-2-ylpiperidine-1-carboxylic acid.
What is the SMILES notation for (2R,4R)-4-[2-(4-methylphenyl)sulfonyloxyethyl]-2-propan-2-ylpiperidine-1-carboxylic acid?
The canonical SMILES for (2R,4R)-4-[2-(4-methylphenyl)sulfonyloxyethyl]-2-propan-2-ylpiperidine-1-carboxylic acid is Cc1ccc(S(=O)(=O)OCC[C@@H]2CCN(C(=O)O)[C@@H](C(C)C)C2)cc1.
What is the InChIKey of (2R,4R)-4-[2-(4-methylphenyl)sulfonyloxyethyl]-2-propan-2-ylpiperidine-1-carboxylic acid?
The InChIKey is GJHRROFPOLPWGT-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H27NO5S/c1-13(2)17-12-15(8-10-19(17)18(20)21)9-11-24-25(22,23)16-6-4-14(3)5-7-16/h4-7,13,15,17H,8-12H2,1-3H3,(H,20,21)/t15-,17+/m0/s1.
What are the key properties of (2R,4R)-4-[2-(4-methylphenyl)sulfonyloxyethyl]-2-propan-2-ylpiperidine-1-carboxylic acid?
(2R,4R)-4-[2-(4-methylphenyl)sulfonyloxyethyl]-2-propan-2-ylpiperidine-1-carboxylic acid has a molecular weight of 369.48 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-[2-(4-methylphenyl)sulfonyloxyethyl]-2-propan-2-ylpiperidine-1-carboxylic acid is sourced from PubChem (CID 141194551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).