methyl 4-[[(2R)-1-ethylsulfonylpropan-2-yl]-methylcarbamoyl]-1H-pyrrole-2-carboxylate

C13H20N2O5S — CID 124880490

IUPACmethyl 4-[[(2R)-1-ethylsulfonylpropan-2-yl]-methylcarbamoyl]-1H-pyrrole-2-carboxylate
SMILESCCS(=O)(=O)C[C@@H](C)N(C)C(=O)c1c[nH]c(C(=O)OC)c1
InChIInChI=1S/C13H20N2O5S/c1-5-21(18,19)8-9(2)15(3)12(16)10-6-11(14-7-10)13(17)20-4/h6-7,9,14H,5,8H2,1-4H3/t9-/m1/s1
InChIKeyDIAKHINTERWGNU-SECBINFHSA-N
MW316.38 g/mol
LogP0.70
Rot. Bonds6

About methyl 4-[[(2R)-1-ethylsulfonylpropan-2-yl]-methylcarbamoyl]-1H-pyrrole-2-carboxylate

methyl 4-[[(2R)-1-ethylsulfonylpropan-2-yl]-methylcarbamoyl]-1H-pyrrole-2-carboxylate (PubChem CID 124880490) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is methyl 4-[[(2R)-1-ethylsulfonylpropan-2-yl]-methylcarbamoyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[(2R)-1-ethylsulfonylpropan-2-yl]-methylcarbamoyl]-1H-pyrrole-2-carboxylate
PubChem CID124880490
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Namemethyl 4-[[(2R)-1-ethylsulfonylpropan-2-yl]-methylcarbamoyl]-1H-pyrrole-2-carboxylate
SMILESCCS(=O)(=O)C[C@@H](C)N(C)C(=O)c1c[nH]c(C(=O)OC)c1
InChIInChI=1S/C13H20N2O5S/c1-5-21(18,19)8-9(2)15(3)12(16)10-6-11(14-7-10)13(17)20-4/h6-7,9,14H,5,8H2,1-4H3/t9-/m1/s1
InChIKeyDIAKHINTERWGNU-SECBINFHSA-N
XLogP0.70
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[(2R)-1-ethylsulfonylpropan-2-yl]-methylcarbamoyl]-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

4-(aminomethyl)-N-(1-ethylsulfonylpropan-2-yl)-N-methylbenzamide
CID 119325198
4-(5-methoxycarbonyl-1H-pyrrol-3-yl)-4-oxobutanoic acid
CID 71756080
N-[(2S)-1-ethylsulfonylpropan-2-yl]-N-methyl-3-(propanoylamino)benzamide
CID 95625344
methyl 4-[(butan-2-ylamino)methyl]-1H-pyrrole-2-carboxylate
CID 115684726
N-(1-ethylsulfonylpropan-2-yl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 56805506
N-[(2S)-1-ethylsulfonylpropan-2-yl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 95625359
methyl 4-[butan-2-yl(methyl)carbamoyl]benzoate
CID 75414326
5-(5-methoxycarbonyl-1H-pyrrol-3-yl)-5-oxopentanoic acid
CID 71756085
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386239
methyl 4-(propylsulfamoyl)-1H-pyrrole-2-carboxylate
CID 6625900
methyl 4-[[but-3-yn-2-yl(methyl)amino]methyl]-1H-pyrrole-2-carboxylate
CID 119039800
methyl 4-(cyclopentanecarbonyl)-1H-pyrrole-2-carboxylate
CID 67487545

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2R)-1-ethylsulfonylpropan-2-yl]-methylcarbamoyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[[(2R)-1-ethylsulfonylpropan-2-yl]-methylcarbamoyl]-1H-pyrrole-2-carboxylate (CID 124880490) is methyl 4-[[(2R)-1-ethylsulfonylpropan-2-yl]-methylcarbamoyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[[(2R)-1-ethylsulfonylpropan-2-yl]-methylcarbamoyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[[(2R)-1-ethylsulfonylpropan-2-yl]-methylcarbamoyl]-1H-pyrrole-2-carboxylate is CCS(=O)(=O)C[C@@H](C)N(C)C(=O)c1c[nH]c(C(=O)OC)c1.
What is the InChIKey of methyl 4-[[(2R)-1-ethylsulfonylpropan-2-yl]-methylcarbamoyl]-1H-pyrrole-2-carboxylate?
The InChIKey is DIAKHINTERWGNU-SECBINFHSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-5-21(18,19)8-9(2)15(3)12(16)10-6-11(14-7-10)13(17)20-4/h6-7,9,14H,5,8H2,1-4H3/t9-/m1/s1.
What are the key properties of methyl 4-[[(2R)-1-ethylsulfonylpropan-2-yl]-methylcarbamoyl]-1H-pyrrole-2-carboxylate?
methyl 4-[[(2R)-1-ethylsulfonylpropan-2-yl]-methylcarbamoyl]-1H-pyrrole-2-carboxylate has a molecular weight of 316.38 g/mol, XLogP of 0.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2R)-1-ethylsulfonylpropan-2-yl]-methylcarbamoyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 124880490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).