methyl 1,1-dimethyl-5-(2-methylpropyl)-2H-pyrrol-1-ium-5-carboxylate

C12H22NO2+ — CID 5459658

IUPACmethyl 1,1-dimethyl-5-(2-methylpropyl)-2H-pyrrol-1-ium-5-carboxylate
SMILESCOC(=O)C1(CC(C)C)C=CC[N+]1(C)C
InChIInChI=1S/C12H22NO2/c1-10(2)9-12(11(14)15-5)7-6-8-13(12,3)4/h6-7,10H,8-9H2,1-5H3/q+1
InChIKeyNLZLXQFBMXCQMD-UHFFFAOYSA-N
MW212.31 g/mol
LogP1.59
Rot. Bonds3

About methyl 1,1-dimethyl-5-(2-methylpropyl)-2H-pyrrol-1-ium-5-carboxylate

methyl 1,1-dimethyl-5-(2-methylpropyl)-2H-pyrrol-1-ium-5-carboxylate (PubChem CID 5459658) has the molecular formula C12H22NO2+ and a molecular weight of 212.31 g/mol. Its IUPAC name is methyl 1,1-dimethyl-5-(2-methylpropyl)-2H-pyrrol-1-ium-5-carboxylate.

Molecular Properties

Compound Namemethyl 1,1-dimethyl-5-(2-methylpropyl)-2H-pyrrol-1-ium-5-carboxylate
PubChem CID5459658
Molecular FormulaC12H22NO2+
Molecular Weight212.31 g/mol
Exact Mass212.16
IUPAC Namemethyl 1,1-dimethyl-5-(2-methylpropyl)-2H-pyrrol-1-ium-5-carboxylate
SMILESCOC(=O)C1(CC(C)C)C=CC[N+]1(C)C
InChIInChI=1S/C12H22NO2/c1-10(2)9-12(11(14)15-5)7-6-8-13(12,3)4/h6-7,10H,8-9H2,1-5H3/q+1
InChIKeyNLZLXQFBMXCQMD-UHFFFAOYSA-N
XLogP1.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1,1-dimethyl-5-(2-methylpropyl)-2H-pyrrol-1-ium-5-carboxylate?
The IUPAC name of methyl 1,1-dimethyl-5-(2-methylpropyl)-2H-pyrrol-1-ium-5-carboxylate (CID 5459658) is methyl 1,1-dimethyl-5-(2-methylpropyl)-2H-pyrrol-1-ium-5-carboxylate.
What is the SMILES notation for methyl 1,1-dimethyl-5-(2-methylpropyl)-2H-pyrrol-1-ium-5-carboxylate?
The canonical SMILES for methyl 1,1-dimethyl-5-(2-methylpropyl)-2H-pyrrol-1-ium-5-carboxylate is COC(=O)C1(CC(C)C)C=CC[N+]1(C)C.
What is the InChIKey of methyl 1,1-dimethyl-5-(2-methylpropyl)-2H-pyrrol-1-ium-5-carboxylate?
The InChIKey is NLZLXQFBMXCQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22NO2/c1-10(2)9-12(11(14)15-5)7-6-8-13(12,3)4/h6-7,10H,8-9H2,1-5H3/q+1.
What are the key properties of methyl 1,1-dimethyl-5-(2-methylpropyl)-2H-pyrrol-1-ium-5-carboxylate?
methyl 1,1-dimethyl-5-(2-methylpropyl)-2H-pyrrol-1-ium-5-carboxylate has a molecular weight of 212.31 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,1-dimethyl-5-(2-methylpropyl)-2H-pyrrol-1-ium-5-carboxylate is sourced from PubChem (CID 5459658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).