methyl (2R,3S,4R)-2,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylate

C15H21NO4S — CID 11347460

IUPACmethyl (2R,3S,4R)-2,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C)N(S(=O)(=O)c2ccc(C)cc2)C[C@@H]1C
InChIInChI=1S/C15H21NO4S/c1-10-5-7-13(8-6-10)21(18,19)16-9-11(2)14(12(16)3)15(17)20-4/h5-8,11-12,14H,9H2,1-4H3/t11-,12+,14-/m0/s1
InChIKeyIGOOXRAVDLWWKB-SCRDCRAPSA-N
MW311.40 g/mol
LogP1.81
Rot. Bonds3

About methyl (2R,3S,4R)-2,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylate

methyl (2R,3S,4R)-2,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylate (PubChem CID 11347460) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is methyl (2R,3S,4R)-2,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,4R)-2,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylate
PubChem CID11347460
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Namemethyl (2R,3S,4R)-2,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C)N(S(=O)(=O)c2ccc(C)cc2)C[C@@H]1C
InChIInChI=1S/C15H21NO4S/c1-10-5-7-13(8-6-10)21(18,19)16-9-11(2)14(12(16)3)15(17)20-4/h5-8,11-12,14H,9H2,1-4H3/t11-,12+,14-/m0/s1
InChIKeyIGOOXRAVDLWWKB-SCRDCRAPSA-N
XLogP1.81
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 1-[(4-methylphenyl)sulfonyl]piperidine-4-carboxylate
CID 818681
1-((4-Methylphenyl)sulfonyl)-4-piperidinecarboxylic acid
CID 737840
Ethyl 1-[(4-ethylphenyl)sulfonyl]-4-piperidinecarboxylate
CID 593546
Ethyl 1-[[4-(1,1-dimethylethyl)phenyl]sulfonyl]-4-piperidinecarboxylate
CID 1254423
methyl 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]acetate
CID 24180273
ethyl 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]acetate
CID 53384061
1-[4-(Propan-2-yl)benzenesulfonyl]piperidine-4-carboxylic acid
CID 2492397
Ethyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate
CID 3861154
3-[(4-Methylphenyl)sulfonylamino]-4-(trimethylazaniumyl)butanoate
CID 13846295
ethyl 2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate
CID 53382883
Methyl 1-[(4-ethylphenyl)sulfonyl]prolinate
CID 617150
methyl 2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate
CID 53382882

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4R)-2,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylate?
The IUPAC name of methyl (2R,3S,4R)-2,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylate (CID 11347460) is methyl (2R,3S,4R)-2,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (2R,3S,4R)-2,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl (2R,3S,4R)-2,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylate is COC(=O)[C@@H]1[C@@H](C)N(S(=O)(=O)c2ccc(C)cc2)C[C@@H]1C.
What is the InChIKey of methyl (2R,3S,4R)-2,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylate?
The InChIKey is IGOOXRAVDLWWKB-SCRDCRAPSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-10-5-7-13(8-6-10)21(18,19)16-9-11(2)14(12(16)3)15(17)20-4/h5-8,11-12,14H,9H2,1-4H3/t11-,12+,14-/m0/s1.
What are the key properties of methyl (2R,3S,4R)-2,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylate?
methyl (2R,3S,4R)-2,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylate has a molecular weight of 311.40 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4R)-2,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylate is sourced from PubChem (CID 11347460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).