methyl (3R)-3-methyl-4-(1-methylpyrrol-2-yl)-2,4-dioxobutanoate

C11H13NO4 — CID 98169172

IUPACmethyl (3R)-3-methyl-4-(1-methylpyrrol-2-yl)-2,4-dioxobutanoate
SMILESCOC(=O)C(=O)[C@H](C)C(=O)c1cccn1C
InChIInChI=1S/C11H13NO4/c1-7(10(14)11(15)16-3)9(13)8-5-4-6-12(8)2/h4-7H,1-3H3/t7-/m1/s1
InChIKeyARRNKXRJGPCRFF-SSDOTTSWSA-N
MW223.23 g/mol
LogP0.59
Rot. Bonds4

About methyl (3R)-3-methyl-4-(1-methylpyrrol-2-yl)-2,4-dioxobutanoate

methyl (3R)-3-methyl-4-(1-methylpyrrol-2-yl)-2,4-dioxobutanoate (PubChem CID 98169172) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is methyl (3R)-3-methyl-4-(1-methylpyrrol-2-yl)-2,4-dioxobutanoate.

Molecular Properties

Compound Namemethyl (3R)-3-methyl-4-(1-methylpyrrol-2-yl)-2,4-dioxobutanoate
PubChem CID98169172
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Namemethyl (3R)-3-methyl-4-(1-methylpyrrol-2-yl)-2,4-dioxobutanoate
SMILESCOC(=O)C(=O)[C@H](C)C(=O)c1cccn1C
InChIInChI=1S/C11H13NO4/c1-7(10(14)11(15)16-3)9(13)8-5-4-6-12(8)2/h4-7H,1-3H3/t7-/m1/s1
InChIKeyARRNKXRJGPCRFF-SSDOTTSWSA-N
XLogP0.59
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2,2-dichloro-1-(1-methylpyrrol-2-yl)ethanone
CID 13217321
1-methylpyrrole-2-carbonyl fluoride
CID 119090351
2-hydroxy-1,2-bis(1-methylpyrrol-2-yl)ethanone
CID 171976356
1-(1-methylpyrrol-2-yl)-2-propan-2-yloxyethanone
CID 43798789
(2S)-2-[(1-methylpyrrole-2-carbonyl)amino]propanoic acid
CID 28741274
1-methylpyrrole-2-carboxylic acid;hydrochloride
CID 69426436
1-(1-methylpyrrol-2-yl)pentane-1,3,4-trione
CID 20696797
1-methylpyrrole-2-carboxamide;hydrochloride
CID 21428931
N-(2-amino-2-oxoethoxy)-1-methylpyrrole-2-carboxamide
CID 112550883
N-[(3S)-3-hydroxy-2-methylbutan-2-yl]-1-methylpyrrole-2-carboxamide
CID 129393614
N-[(3R)-3-hydroxy-2-methylbutan-2-yl]-1-methylpyrrole-2-carboxamide
CID 129393615
(3-amino-2-hydroxypropyl) 1-methylpyrrole-2-carboxylate
CID 174886318

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-methyl-4-(1-methylpyrrol-2-yl)-2,4-dioxobutanoate?
The IUPAC name of methyl (3R)-3-methyl-4-(1-methylpyrrol-2-yl)-2,4-dioxobutanoate (CID 98169172) is methyl (3R)-3-methyl-4-(1-methylpyrrol-2-yl)-2,4-dioxobutanoate.
What is the SMILES notation for methyl (3R)-3-methyl-4-(1-methylpyrrol-2-yl)-2,4-dioxobutanoate?
The canonical SMILES for methyl (3R)-3-methyl-4-(1-methylpyrrol-2-yl)-2,4-dioxobutanoate is COC(=O)C(=O)[C@H](C)C(=O)c1cccn1C.
What is the InChIKey of methyl (3R)-3-methyl-4-(1-methylpyrrol-2-yl)-2,4-dioxobutanoate?
The InChIKey is ARRNKXRJGPCRFF-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H13NO4/c1-7(10(14)11(15)16-3)9(13)8-5-4-6-12(8)2/h4-7H,1-3H3/t7-/m1/s1.
What are the key properties of methyl (3R)-3-methyl-4-(1-methylpyrrol-2-yl)-2,4-dioxobutanoate?
methyl (3R)-3-methyl-4-(1-methylpyrrol-2-yl)-2,4-dioxobutanoate has a molecular weight of 223.23 g/mol, XLogP of 0.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-methyl-4-(1-methylpyrrol-2-yl)-2,4-dioxobutanoate is sourced from PubChem (CID 98169172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).