methyl (2S,4R)-4-(dimethylamino)-1-(2,5-dimethylthiophen-3-yl)sulfonylpyrrolidine-2-carboxylate

C14H22N2O4S2 — CID 50967877

IUPACmethyl (2S,4R)-4-(dimethylamino)-1-(2,5-dimethylthiophen-3-yl)sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](N(C)C)CN1S(=O)(=O)c1cc(C)sc1C
InChIInChI=1S/C14H22N2O4S2/c1-9-6-13(10(2)21-9)22(18,19)16-8-11(15(3)4)7-12(16)14(17)20-5/h6,11-12H,7-8H2,1-5H3/t11-,12+/m1/s1
InChIKeyJZZJXQACDDCTJS-NEPJUHHUSA-N
MW346.47 g/mol
LogP1.23
Rot. Bonds4

About methyl (2S,4R)-4-(dimethylamino)-1-(2,5-dimethylthiophen-3-yl)sulfonylpyrrolidine-2-carboxylate

methyl (2S,4R)-4-(dimethylamino)-1-(2,5-dimethylthiophen-3-yl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 50967877) has the molecular formula C14H22N2O4S2 and a molecular weight of 346.47 g/mol. Its IUPAC name is methyl (2S,4R)-4-(dimethylamino)-1-(2,5-dimethylthiophen-3-yl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-(dimethylamino)-1-(2,5-dimethylthiophen-3-yl)sulfonylpyrrolidine-2-carboxylate
PubChem CID50967877
Molecular FormulaC14H22N2O4S2
Molecular Weight346.47 g/mol
Exact Mass346.10
IUPAC Namemethyl (2S,4R)-4-(dimethylamino)-1-(2,5-dimethylthiophen-3-yl)sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](N(C)C)CN1S(=O)(=O)c1cc(C)sc1C
InChIInChI=1S/C14H22N2O4S2/c1-9-6-13(10(2)21-9)22(18,19)16-8-11(15(3)4)7-12(16)14(17)20-5/h6,11-12H,7-8H2,1-5H3/t11-,12+/m1/s1
InChIKeyJZZJXQACDDCTJS-NEPJUHHUSA-N
XLogP1.23
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(5-Methylthiophen-2-yl)sulfonyl]pyrrolidine-2-carboxylic acid
CID 3762482
methyl (2S,4R)-1-(3-methylsulfonylphenyl)sulfonyl-4-piperidin-1-ylpyrrolidine-2-carboxylate
CID 57614431
methyl (2S)-1-(3-methylsulfonylphenyl)sulfonyl-4-piperidin-1-ylpyrrolidine-2-carboxylate
CID 68995257
methyl (2S,4R)-4-[butyl(ethyl)amino]-1-(3-methylsulfonylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 71027751
(2S)-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxylate
CID 2082656
(2S)-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxylic acid
CID 2082657
(2R)-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxylate
CID 2082658
(2R)-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxylic acid
CID 2082659
1-(5-Ethylthiophen-2-yl)sulfonylpyrrolidine-2-carboxylic acid
CID 24262958
(2R)-1-(5-ethylthiophen-2-yl)sulfonylpyrrolidine-2-carboxylic acid
CID 42256942
(2S)-1-(5-ethylthiophen-2-yl)sulfonylpyrrolidine-2-carboxylic acid
CID 42256949
1-(2,5-Dimethylthiophen-3-yl)sulfonylpyrrolidine-2-carboxylic acid
CID 43238232

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-(dimethylamino)-1-(2,5-dimethylthiophen-3-yl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-(dimethylamino)-1-(2,5-dimethylthiophen-3-yl)sulfonylpyrrolidine-2-carboxylate (CID 50967877) is methyl (2S,4R)-4-(dimethylamino)-1-(2,5-dimethylthiophen-3-yl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-(dimethylamino)-1-(2,5-dimethylthiophen-3-yl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-(dimethylamino)-1-(2,5-dimethylthiophen-3-yl)sulfonylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](N(C)C)CN1S(=O)(=O)c1cc(C)sc1C.
What is the InChIKey of methyl (2S,4R)-4-(dimethylamino)-1-(2,5-dimethylthiophen-3-yl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is JZZJXQACDDCTJS-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H22N2O4S2/c1-9-6-13(10(2)21-9)22(18,19)16-8-11(15(3)4)7-12(16)14(17)20-5/h6,11-12H,7-8H2,1-5H3/t11-,12+/m1/s1.
What are the key properties of methyl (2S,4R)-4-(dimethylamino)-1-(2,5-dimethylthiophen-3-yl)sulfonylpyrrolidine-2-carboxylate?
methyl (2S,4R)-4-(dimethylamino)-1-(2,5-dimethylthiophen-3-yl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 346.47 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-(dimethylamino)-1-(2,5-dimethylthiophen-3-yl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 50967877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).