tert-butyl (2R)-2-methyl-1-[(2R)-2-(4-methylphenyl)sulfonyloxypropanoyl]pyrrolidin-1-ium-1-carboxylate

C20H30NO6S+ — CID 91455300

IUPACtert-butyl (2R)-2-methyl-1-[(2R)-2-(4-methylphenyl)sulfonyloxypropanoyl]pyrrolidin-1-ium-1-carboxylate
SMILESCc1ccc(S(=O)(=O)O[C@H](C)C(=O)[N+]2(C(=O)OC(C)(C)C)CCC[C@H]2C)cc1
InChIInChI=1S/C20H30NO6S/c1-14-9-11-17(12-10-14)28(24,25)27-16(3)18(22)21(13-7-8-15(21)2)19(23)26-20(4,5)6/h9-12,15-16H,7-8,13H2,1-6H3/q+1/t15-,16-,21?/m1/s1
InChIKeyCRBGHEMBYIRGSL-BLRYKZMTSA-N
MW412.53 g/mol
LogP3.55
Rot. Bonds4

About tert-butyl (2R)-2-methyl-1-[(2R)-2-(4-methylphenyl)sulfonyloxypropanoyl]pyrrolidin-1-ium-1-carboxylate

tert-butyl (2R)-2-methyl-1-[(2R)-2-(4-methylphenyl)sulfonyloxypropanoyl]pyrrolidin-1-ium-1-carboxylate (PubChem CID 91455300) has the molecular formula C20H30NO6S+ and a molecular weight of 412.53 g/mol. Its IUPAC name is tert-butyl (2R)-2-methyl-1-[(2R)-2-(4-methylphenyl)sulfonyloxypropanoyl]pyrrolidin-1-ium-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-methyl-1-[(2R)-2-(4-methylphenyl)sulfonyloxypropanoyl]pyrrolidin-1-ium-1-carboxylate
PubChem CID91455300
Molecular FormulaC20H30NO6S+
Molecular Weight412.53 g/mol
Exact Mass412.18
IUPAC Nametert-butyl (2R)-2-methyl-1-[(2R)-2-(4-methylphenyl)sulfonyloxypropanoyl]pyrrolidin-1-ium-1-carboxylate
SMILESCc1ccc(S(=O)(=O)O[C@H](C)C(=O)[N+]2(C(=O)OC(C)(C)C)CCC[C@H]2C)cc1
InChIInChI=1S/C20H30NO6S/c1-14-9-11-17(12-10-14)28(24,25)27-16(3)18(22)21(13-7-8-15(21)2)19(23)26-20(4,5)6/h9-12,15-16H,7-8,13H2,1-6H3/q+1/t15-,16-,21?/m1/s1
InChIKeyCRBGHEMBYIRGSL-BLRYKZMTSA-N
XLogP3.55
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-O'-tert-butyl 1-O-methyl (1S,2R,4S)-2-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-1-ium-1,1-dicarboxylate
CID 57252749
1-O'-tert-butyl 1-O-methyl (1S,2R,4R)-2-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-1-ium-1,1-dicarboxylate
CID 57065473
3-oxobutan-2-yl 4-methylbenzenesulfonate
CID 11139291
[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1-piperidin-4-ylbutyl] 4-methylbenzenesulfonate
CID 87618278
tert-butyl (4R)-2-imino-4-(4-methylphenyl)sulfonyloxypentanoate
CID 174377024
ethyl 2-(4-methylphenyl)sulfonyloxypropanoate
CID 562846
tert-butyl 3-(4-methylphenyl)sulfonyloxycyclobutane-1-carboxylate
CID 57478434
[4-[(2S)-2-(4-methylphenyl)sulfonyloxypropanoyl]oxyphenyl] (2S)-2-(4-methylphenyl)sulfonyloxypropanoate
CID 130471415
tert-butyl 2-(4-methylphenyl)sulfonyloxyacetate
CID 11266149
4-[1-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carboxylic acid
CID 175969153
[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate
CID 54063340
tert-butyl N-[cyclobutyl-(4-methylphenyl)sulfonylmethyl]carbamate
CID 164726165

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-methyl-1-[(2R)-2-(4-methylphenyl)sulfonyloxypropanoyl]pyrrolidin-1-ium-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-methyl-1-[(2R)-2-(4-methylphenyl)sulfonyloxypropanoyl]pyrrolidin-1-ium-1-carboxylate (CID 91455300) is tert-butyl (2R)-2-methyl-1-[(2R)-2-(4-methylphenyl)sulfonyloxypropanoyl]pyrrolidin-1-ium-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-methyl-1-[(2R)-2-(4-methylphenyl)sulfonyloxypropanoyl]pyrrolidin-1-ium-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-methyl-1-[(2R)-2-(4-methylphenyl)sulfonyloxypropanoyl]pyrrolidin-1-ium-1-carboxylate is Cc1ccc(S(=O)(=O)O[C@H](C)C(=O)[N+]2(C(=O)OC(C)(C)C)CCC[C@H]2C)cc1.
What is the InChIKey of tert-butyl (2R)-2-methyl-1-[(2R)-2-(4-methylphenyl)sulfonyloxypropanoyl]pyrrolidin-1-ium-1-carboxylate?
The InChIKey is CRBGHEMBYIRGSL-BLRYKZMTSA-N. The full InChI is InChI=1S/C20H30NO6S/c1-14-9-11-17(12-10-14)28(24,25)27-16(3)18(22)21(13-7-8-15(21)2)19(23)26-20(4,5)6/h9-12,15-16H,7-8,13H2,1-6H3/q+1/t15-,16-,21?/m1/s1.
What are the key properties of tert-butyl (2R)-2-methyl-1-[(2R)-2-(4-methylphenyl)sulfonyloxypropanoyl]pyrrolidin-1-ium-1-carboxylate?
tert-butyl (2R)-2-methyl-1-[(2R)-2-(4-methylphenyl)sulfonyloxypropanoyl]pyrrolidin-1-ium-1-carboxylate has a molecular weight of 412.53 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-methyl-1-[(2R)-2-(4-methylphenyl)sulfonyloxypropanoyl]pyrrolidin-1-ium-1-carboxylate is sourced from PubChem (CID 91455300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).