methyl (2S,4R)-1-acetyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate

C15H19NO6S — CID 13384604

IUPACmethyl (2S,4R)-1-acetyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OS(=O)(=O)c2ccc(C)cc2)CN1C(C)=O
InChIInChI=1S/C15H19NO6S/c1-10-4-6-13(7-5-10)23(19,20)22-12-8-14(15(18)21-3)16(9-12)11(2)17/h4-7,12,14H,8-9H2,1-3H3/t12-,14+/m1/s1
InChIKeyKCONJLWEYUCWTH-OCCSQVGLSA-N
MW341.39 g/mol
LogP0.86
Rot. Bonds4

About methyl (2S,4R)-1-acetyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate

methyl (2S,4R)-1-acetyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate (PubChem CID 13384604) has the molecular formula C15H19NO6S and a molecular weight of 341.39 g/mol. Its IUPAC name is methyl (2S,4R)-1-acetyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-acetyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate
PubChem CID13384604
Molecular FormulaC15H19NO6S
Molecular Weight341.39 g/mol
Exact Mass341.09
IUPAC Namemethyl (2S,4R)-1-acetyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OS(=O)(=O)c2ccc(C)cc2)CN1C(C)=O
InChIInChI=1S/C15H19NO6S/c1-10-4-6-13(7-5-10)23(19,20)22-12-8-14(15(18)21-3)16(9-12)11(2)17/h4-7,12,14H,8-9H2,1-3H3/t12-,14+/m1/s1
InChIKeyKCONJLWEYUCWTH-OCCSQVGLSA-N
XLogP0.86
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(Toluene-4-sulfonyl)-4-(toluene-4-sulfonyloxy)-pyrrolidine-2-carboxylic acid methyl ester
CID 391527
trans-4-Hydroxy-1-(toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid methyl ester
CID 6930803
4-Hydroxy-1-[(4-methylphenyl)sulfonyl]-2-pyrrolidinecarboxylic acid
CID 296099
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-1-(4-tert-butylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 16196841
4-Benzenesulfonyloxy-1-(toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid methyl ester
CID 44569012
4-Methanesulfonyloxy-1-(toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid methyl ester
CID 44569013
1-Benzenesulfonyl-4-(toluene-4-sulfonyloxy)-pyrrolidine-2-carboxylic acid methyl ester
CID 44569038
1-Methanesulfonyl-4-(toluene-4-sulfonyloxy)-pyrrolidine-2-carboxylic acid methyl ester
CID 44569061
4-Benzenesulfonyloxy-1-methanesulfonyl-pyrrolidine-2-carboxylic acid methyl ester
CID 44569062
4-Oxo-1-(toluene-4-sulfonyl)-pyrrolidine-2-carboxylicacid methyl ester
CID 44576563
(S)-7-(Toluene-4-sulfonyl)-1,4-dioxa-7-aza-spiro[4.4]nonane-8-carboxylic acid methyl ester
CID 44576587
(S)-2-(Toluene-4-sulfonyl)-6,10-dioxa-2-aza-spiro[4.5]decane-3-carboxylic acid methyl ester
CID 44576614

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-acetyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-acetyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate (CID 13384604) is methyl (2S,4R)-1-acetyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-acetyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-acetyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](OS(=O)(=O)c2ccc(C)cc2)CN1C(C)=O.
What is the InChIKey of methyl (2S,4R)-1-acetyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate?
The InChIKey is KCONJLWEYUCWTH-OCCSQVGLSA-N. The full InChI is InChI=1S/C15H19NO6S/c1-10-4-6-13(7-5-10)23(19,20)22-12-8-14(15(18)21-3)16(9-12)11(2)17/h4-7,12,14H,8-9H2,1-3H3/t12-,14+/m1/s1.
What are the key properties of methyl (2S,4R)-1-acetyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate?
methyl (2S,4R)-1-acetyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate has a molecular weight of 341.39 g/mol, XLogP of 0.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-acetyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate is sourced from PubChem (CID 13384604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).