(4-methylphenyl)sulfonyloxymethyl pyrrolidine-1-carboxylate

C13H17NO5S — CID 140882249

IUPAC(4-methylphenyl)sulfonyloxymethyl pyrrolidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OCOC(=O)N2CCCC2)cc1
InChIInChI=1S/C13H17NO5S/c1-11-4-6-12(7-5-11)20(16,17)19-10-18-13(15)14-8-2-3-9-14/h4-7H,2-3,8-10H2,1H3
InChIKeyGJXSUBUAJGYFKZ-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.89
Rot. Bonds4

About (4-methylphenyl)sulfonyloxymethyl pyrrolidine-1-carboxylate

(4-methylphenyl)sulfonyloxymethyl pyrrolidine-1-carboxylate (PubChem CID 140882249) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is (4-methylphenyl)sulfonyloxymethyl pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl)sulfonyloxymethyl pyrrolidine-1-carboxylate
PubChem CID140882249
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name(4-methylphenyl)sulfonyloxymethyl pyrrolidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OCOC(=O)N2CCCC2)cc1
InChIInChI=1S/C13H17NO5S/c1-11-4-6-12(7-5-11)20(16,17)19-10-18-13(15)14-8-2-3-9-14/h4-7H,2-3,8-10H2,1H3
InChIKeyGJXSUBUAJGYFKZ-UHFFFAOYSA-N
XLogP1.89
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[1-bromo-2-(4-methylphenyl)sulfonyloxyethyl] pyrrolidine-1-carboperoxoate
CID 140650221
ethyl 4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 110799188
2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethyl morpholine-4-carboxylate
CID 156867276
[1-(azetidine-1-carbonyl)piperidin-4-yl]methyl 4-methylbenzenesulfonate
CID 135173250
(4-methylphenyl)sulfonyl piperazine-1-carboxylate
CID 174893703
piperidine-1-carboxylic acid;propan-2-yl 4-methylbenzenesulfonate
CID 174656480
3-oxobutyl 4-methylbenzenesulfonate
CID 71361686
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
2-(4-methylphenyl)sulfonyl-1-piperidin-1-ylethanone
CID 56731899
2-methylprop-2-enyl 4-methylbenzenesulfonate
CID 10955266
[3,4-dimethylidene-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 15321034
3-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid
CID 130297123

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)sulfonyloxymethyl pyrrolidine-1-carboxylate?
The IUPAC name of (4-methylphenyl)sulfonyloxymethyl pyrrolidine-1-carboxylate (CID 140882249) is (4-methylphenyl)sulfonyloxymethyl pyrrolidine-1-carboxylate.
What is the SMILES notation for (4-methylphenyl)sulfonyloxymethyl pyrrolidine-1-carboxylate?
The canonical SMILES for (4-methylphenyl)sulfonyloxymethyl pyrrolidine-1-carboxylate is Cc1ccc(S(=O)(=O)OCOC(=O)N2CCCC2)cc1.
What is the InChIKey of (4-methylphenyl)sulfonyloxymethyl pyrrolidine-1-carboxylate?
The InChIKey is GJXSUBUAJGYFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-11-4-6-12(7-5-11)20(16,17)19-10-18-13(15)14-8-2-3-9-14/h4-7H,2-3,8-10H2,1H3.
What are the key properties of (4-methylphenyl)sulfonyloxymethyl pyrrolidine-1-carboxylate?
(4-methylphenyl)sulfonyloxymethyl pyrrolidine-1-carboxylate has a molecular weight of 299.35 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)sulfonyloxymethyl pyrrolidine-1-carboxylate is sourced from PubChem (CID 140882249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).