1-(1-methylpyrrolidin-3-yl)imidazole-4-carboxylic acid

C9H13N3O2 — CID 130481802

IUPAC1-(1-methylpyrrolidin-3-yl)imidazole-4-carboxylic acid
SMILESCN1CCC(n2cnc(C(=O)O)c2)C1
InChIInChI=1S/C9H13N3O2/c1-11-3-2-7(4-11)12-5-8(9(13)14)10-6-12/h5-7H,2-4H2,1H3,(H,13,14)
InChIKeyOTESZNBSIRKIDT-UHFFFAOYSA-N
MW195.22 g/mol
LogP0.46
Rot. Bonds2

About 1-(1-methylpyrrolidin-3-yl)imidazole-4-carboxylic acid

1-(1-methylpyrrolidin-3-yl)imidazole-4-carboxylic acid (PubChem CID 130481802) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is 1-(1-methylpyrrolidin-3-yl)imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(1-methylpyrrolidin-3-yl)imidazole-4-carboxylic acid
PubChem CID130481802
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name1-(1-methylpyrrolidin-3-yl)imidazole-4-carboxylic acid
SMILESCN1CCC(n2cnc(C(=O)O)c2)C1
InChIInChI=1S/C9H13N3O2/c1-11-3-2-7(4-11)12-5-8(9(13)14)10-6-12/h5-7H,2-4H2,1H3,(H,13,14)
InChIKeyOTESZNBSIRKIDT-UHFFFAOYSA-N
XLogP0.46
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrrolidin-3-yl)imidazole-4-carboxylic acid?
The IUPAC name of 1-(1-methylpyrrolidin-3-yl)imidazole-4-carboxylic acid (CID 130481802) is 1-(1-methylpyrrolidin-3-yl)imidazole-4-carboxylic acid.
What is the SMILES notation for 1-(1-methylpyrrolidin-3-yl)imidazole-4-carboxylic acid?
The canonical SMILES for 1-(1-methylpyrrolidin-3-yl)imidazole-4-carboxylic acid is CN1CCC(n2cnc(C(=O)O)c2)C1.
What is the InChIKey of 1-(1-methylpyrrolidin-3-yl)imidazole-4-carboxylic acid?
The InChIKey is OTESZNBSIRKIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-11-3-2-7(4-11)12-5-8(9(13)14)10-6-12/h5-7H,2-4H2,1H3,(H,13,14).
What are the key properties of 1-(1-methylpyrrolidin-3-yl)imidazole-4-carboxylic acid?
1-(1-methylpyrrolidin-3-yl)imidazole-4-carboxylic acid has a molecular weight of 195.22 g/mol, XLogP of 0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrrolidin-3-yl)imidazole-4-carboxylic acid is sourced from PubChem (CID 130481802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).