3-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid

C14H19NO5S — CID 130297123

IUPAC3-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)OCC2(C)CCN(C(=O)O)C2)cc1
InChIInChI=1S/C14H19NO5S/c1-11-3-5-12(6-4-11)21(18,19)20-10-14(2)7-8-15(9-14)13(16)17/h3-6H,7-10H2,1-2H3,(H,16,17)
InChIKeyDWWJCAWKSNGSHX-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.09
Rot. Bonds4

About 3-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid

3-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid (PubChem CID 130297123) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 3-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid
PubChem CID130297123
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name3-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)OCC2(C)CCN(C(=O)O)C2)cc1
InChIInChI=1S/C14H19NO5S/c1-11-3-5-12(6-4-11)21(18,19)20-10-14(2)7-8-15(9-14)13(16)17/h3-6H,7-10H2,1-2H3,(H,16,17)
InChIKeyDWWJCAWKSNGSHX-UHFFFAOYSA-N
XLogP2.09
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.09
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

4-methyl-4-[2-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carboxylic acid
CID 141134437
(2R)-3-tert-butyl-2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid
CID 87389318
(4-methylthian-4-yl)methyl 4-methylbenzenesulfonate
CID 118619462
(3-methyloxetan-3-yl)methyl 4-methylbenzenesulfonate
CID 5461213
tert-butyl 3-methoxy-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 171593022
[1-(hydroxymethyl)cyclopent-3-en-1-yl]methyl 4-methylbenzenesulfonate
CID 118161597
(3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid
CID 89159066
(3R)-3-[2-(4-methylphenyl)sulfonyloxyethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylic acid
CID 146242734
6-(4-methylphenyl)sulfonyloxy-2-azaspiro[3.3]heptane-2-carboxylic acid
CID 146346588
[2,2,6-tris[(4-methylphenyl)sulfonyloxymethyl]spiro[3.3]heptan-6-yl]methyl 4-methylbenzenesulfonate
CID 15738861
dichloromethane;4-methylbenzenesulfonyl chloride;(3-methyloxetan-3-yl)methanol;(3-methyloxetan-3-yl)methyl 4-methylbenzenesulfonate
CID 159152785
tert-butyl 3-fluoro-3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate
CID 129250649

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid (CID 130297123) is 3-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid is Cc1ccc(S(=O)(=O)OCC2(C)CCN(C(=O)O)C2)cc1.
What is the InChIKey of 3-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid?
The InChIKey is DWWJCAWKSNGSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-11-3-5-12(6-4-11)21(18,19)20-10-14(2)7-8-15(9-14)13(16)17/h3-6H,7-10H2,1-2H3,(H,16,17).
What are the key properties of 3-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid?
3-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid has a molecular weight of 313.38 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 130297123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).