methyl 2,4-dimethyl-5-[(2S)-2-methylsulfonylpropanoyl]-1H-pyrrole-3-carboxylate

C12H17NO5S — CID 94199261

IUPACmethyl 2,4-dimethyl-5-[(2S)-2-methylsulfonylpropanoyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)S(C)(=O)=O)c1C
InChIInChI=1S/C12H17NO5S/c1-6-9(12(15)18-4)7(2)13-10(6)11(14)8(3)19(5,16)17/h8,13H,1-5H3/t8-/m0/s1
InChIKeyQRIBVRZGYURPIT-QMMMGPOBSA-N
MW287.34 g/mol
LogP1.03
Rot. Bonds4

About methyl 2,4-dimethyl-5-[(2S)-2-methylsulfonylpropanoyl]-1H-pyrrole-3-carboxylate

methyl 2,4-dimethyl-5-[(2S)-2-methylsulfonylpropanoyl]-1H-pyrrole-3-carboxylate (PubChem CID 94199261) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is methyl 2,4-dimethyl-5-[(2S)-2-methylsulfonylpropanoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-dimethyl-5-[(2S)-2-methylsulfonylpropanoyl]-1H-pyrrole-3-carboxylate
PubChem CID94199261
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Namemethyl 2,4-dimethyl-5-[(2S)-2-methylsulfonylpropanoyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)S(C)(=O)=O)c1C
InChIInChI=1S/C12H17NO5S/c1-6-9(12(15)18-4)7(2)13-10(6)11(14)8(3)19(5,16)17/h8,13H,1-5H3/t8-/m0/s1
InChIKeyQRIBVRZGYURPIT-QMMMGPOBSA-N
XLogP1.03
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[(2S)-2-ethylsulfonylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 94199262
methyl 5-[(2R)-2-(2-chlorophenyl)sulfonylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 96542869
methyl 5-[(2S)-2-(2-chlorophenyl)sulfonylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 96542870
methyl 5-[2-(2-methoxy-2-oxoethyl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 18079363
4-O-[1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 16506521
methyl 5-[(2R)-2-(3,5-dimethylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8536159
methyl 2,4-dimethyl-5-(2-morpholin-4-ylpropanoyl)-1H-pyrrole-3-carboxylate
CID 17399381
methyl 2,4-dimethyl-5-[(2S)-2-(4-propylpyridin-1-ium-1-yl)propanoyl]-1H-pyrrole-3-carboxylate
CID 8877555
methyl 5-[(2S)-2-(3,5-dimethoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8528651
methyl 5-[(2S)-2-(4-methoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7862020
methyl 3,5-dimethyl-4-[2-(propan-2-ylamino)propanoyl]-1H-pyrrole-2-carboxylate
CID 42666634
methyl 5-[(2R)-2-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9454601

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dimethyl-5-[(2S)-2-methylsulfonylpropanoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2,4-dimethyl-5-[(2S)-2-methylsulfonylpropanoyl]-1H-pyrrole-3-carboxylate (CID 94199261) is methyl 2,4-dimethyl-5-[(2S)-2-methylsulfonylpropanoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2,4-dimethyl-5-[(2S)-2-methylsulfonylpropanoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2,4-dimethyl-5-[(2S)-2-methylsulfonylpropanoyl]-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)S(C)(=O)=O)c1C.
What is the InChIKey of methyl 2,4-dimethyl-5-[(2S)-2-methylsulfonylpropanoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is QRIBVRZGYURPIT-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-6-9(12(15)18-4)7(2)13-10(6)11(14)8(3)19(5,16)17/h8,13H,1-5H3/t8-/m0/s1.
What are the key properties of methyl 2,4-dimethyl-5-[(2S)-2-methylsulfonylpropanoyl]-1H-pyrrole-3-carboxylate?
methyl 2,4-dimethyl-5-[(2S)-2-methylsulfonylpropanoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 287.34 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dimethyl-5-[(2S)-2-methylsulfonylpropanoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 94199261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).