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

C13H17NO5S — CID 22867973

IUPAC(2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)OC[C@H]2CCCN2C(=O)O)cc1
InChIInChI=1S/C13H17NO5S/c1-10-4-6-12(7-5-10)20(17,18)19-9-11-3-2-8-14(11)13(15)16/h4-7,11H,2-3,8-9H2,1H3,(H,15,16)/t11-/m1/s1
InChIKeyUOGXJRMHBWPBMJ-LLVKDONJSA-N
MW299.35 g/mol
LogP1.84
Rot. Bonds4

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

(2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid (PubChem CID 22867973) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid
PubChem CID22867973
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name(2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)OC[C@H]2CCCN2C(=O)O)cc1
InChIInChI=1S/C13H17NO5S/c1-10-4-6-12(7-5-10)20(17,18)19-9-11-3-2-8-14(11)13(15)16/h4-7,11H,2-3,8-9H2,1H3,(H,15,16)/t11-/m1/s1
InChIKeyUOGXJRMHBWPBMJ-LLVKDONJSA-N
XLogP1.84
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.84
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
tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 11760051
2-[(4-methylphenyl)sulfonylmethyl]pyrrolidine-1-carboxylic acid
CID 175772161
(3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid
CID 89159066
[(2R,6S)-1-(4-methylphenyl)sulfonyl-6-[(4-methylphenyl)sulfonyloxymethyl]piperidin-2-yl]methyl 4-methylbenzenesulfonate
CID 10919139
[1-(azetidine-1-carbonyl)piperidin-4-yl]methyl 4-methylbenzenesulfonate
CID 135173250
2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethyl 4-methylbenzenesulfonate
CID 59042580
tert-butyl (2R,3S)-3-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 171504587
(1-benzhydrylazetidin-2-yl)methyl 4-methylbenzenesulfonate
CID 57245873
[(2S)-1-[4-[(4-methylphenyl)carbamoylamino]phenyl]sulfonylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate;1-(4-methylphenyl)-3-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]urea
CID 161255000
2-(2-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid
CID 87391725
(2R,4R)-4-[2-(4-methylphenyl)sulfonyloxyethyl]-2-propan-2-ylpiperidine-1-carboxylic acid
CID 141194551

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid (CID 22867973) is (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid is Cc1ccc(S(=O)(=O)OC[C@H]2CCCN2C(=O)O)cc1.
What is the InChIKey of (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid?
The InChIKey is UOGXJRMHBWPBMJ-LLVKDONJSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-10-4-6-12(7-5-10)20(17,18)19-9-11-3-2-8-14(11)13(15)16/h4-7,11H,2-3,8-9H2,1H3,(H,15,16)/t11-/m1/s1.
What are the key properties of (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid?
(2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid has a molecular weight of 299.35 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 22867973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).