methyl 1-(6-amino-2,3-dimethylphenyl)sulfonylpyrrolidine-2-carboxylate

C14H20N2O4S — CID 43473905

IUPACmethyl 1-(6-amino-2,3-dimethylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1S(=O)(=O)c1c(N)ccc(C)c1C
InChIInChI=1S/C14H20N2O4S/c1-9-6-7-11(15)13(10(9)2)21(18,19)16-8-4-5-12(16)14(17)20-3/h6-7,12H,4-5,8,15H2,1-3H3
InChIKeyDMHSRMNRULBAOA-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.21
Rot. Bonds3

About methyl 1-(6-amino-2,3-dimethylphenyl)sulfonylpyrrolidine-2-carboxylate

methyl 1-(6-amino-2,3-dimethylphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 43473905) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is methyl 1-(6-amino-2,3-dimethylphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(6-amino-2,3-dimethylphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID43473905
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Namemethyl 1-(6-amino-2,3-dimethylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1S(=O)(=O)c1c(N)ccc(C)c1C
InChIInChI=1S/C14H20N2O4S/c1-9-6-7-11(15)13(10(9)2)21(18,19)16-8-4-5-12(16)14(17)20-3/h6-7,12H,4-5,8,15H2,1-3H3
InChIKeyDMHSRMNRULBAOA-UHFFFAOYSA-N
XLogP1.21
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Methyl 1-[(2-aminophenyl)sulfonyl]prolinate
CID 4916596
methyl (2S)-1-(2-aminobenzenesulfonyl)pyrrolidine-2-carboxylate
CID 1503554
Methyl 1-(5-amino-3-fluoro-2-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 79898919
Methyl 1-(5-amino-4-fluoro-2-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 80161110
Methyl 1-(5-amino-2-fluoro-3-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 80628240
Methyl 1-(3-amino-4-fluoro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 115421223
methyl N-[(4'-amino-1,1'-biphenyl-4-yl)sulfonyl]-L-prolinate
CID 59150842
butyl (2S)-1-[2-(but-3-enylamino)-4-methylphenyl]sulfonylpyrrolidine-2-carboxylate
CID 176410456
methyl (2R)-1-(2-aminophenyl)sulfonylpyrrolidine-2-carboxylate
CID 1503553
Methyl 2-[(2-amino-4,5-dimethylphenyl)sulfonyl-methylamino]acetate
CID 29553383
Methyl 2-[(5-amino-2,3-dimethylphenyl)sulfonyl-methylamino]acetate
CID 29561540
Methyl 2-[(6-amino-2,3-dimethylphenyl)sulfonylamino]acetate
CID 43257167

Frequently Asked Questions

What is the IUPAC name of methyl 1-(6-amino-2,3-dimethylphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(6-amino-2,3-dimethylphenyl)sulfonylpyrrolidine-2-carboxylate (CID 43473905) is methyl 1-(6-amino-2,3-dimethylphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(6-amino-2,3-dimethylphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(6-amino-2,3-dimethylphenyl)sulfonylpyrrolidine-2-carboxylate is COC(=O)C1CCCN1S(=O)(=O)c1c(N)ccc(C)c1C.
What is the InChIKey of methyl 1-(6-amino-2,3-dimethylphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is DMHSRMNRULBAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-9-6-7-11(15)13(10(9)2)21(18,19)16-8-4-5-12(16)14(17)20-3/h6-7,12H,4-5,8,15H2,1-3H3.
What are the key properties of methyl 1-(6-amino-2,3-dimethylphenyl)sulfonylpyrrolidine-2-carboxylate?
methyl 1-(6-amino-2,3-dimethylphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 312.39 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(6-amino-2,3-dimethylphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 43473905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).