2-(3H-benzimidazol-5-yl)-2-methylpyrrolidine-1-carboxylic acid

C13H15N3O2 — CID 67468996

IUPAC2-(3H-benzimidazol-5-yl)-2-methylpyrrolidine-1-carboxylic acid
SMILESCC1(c2ccc3nc[nH]c3c2)CCCN1C(=O)O
InChIInChI=1S/C13H15N3O2/c1-13(5-2-6-16(13)12(17)18)9-3-4-10-11(7-9)15-8-14-10/h3-4,7-8H,2,5-6H2,1H3,(H,14,15)(H,17,18)
InChIKeyQFFQSXPESBXNJI-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.55
Rot. Bonds1

About 2-(3H-benzimidazol-5-yl)-2-methylpyrrolidine-1-carboxylic acid

2-(3H-benzimidazol-5-yl)-2-methylpyrrolidine-1-carboxylic acid (PubChem CID 67468996) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-(3H-benzimidazol-5-yl)-2-methylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-(3H-benzimidazol-5-yl)-2-methylpyrrolidine-1-carboxylic acid
PubChem CID67468996
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name2-(3H-benzimidazol-5-yl)-2-methylpyrrolidine-1-carboxylic acid
SMILESCC1(c2ccc3nc[nH]c3c2)CCCN1C(=O)O
InChIInChI=1S/C13H15N3O2/c1-13(5-2-6-16(13)12(17)18)9-3-4-10-11(7-9)15-8-14-10/h3-4,7-8H,2,5-6H2,1H3,(H,14,15)(H,17,18)
InChIKeyQFFQSXPESBXNJI-UHFFFAOYSA-N
XLogP2.55
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3H-benzimidazol-5-yl)-2-methylpyrrolidine-1-carboxylic acid?
The IUPAC name of 2-(3H-benzimidazol-5-yl)-2-methylpyrrolidine-1-carboxylic acid (CID 67468996) is 2-(3H-benzimidazol-5-yl)-2-methylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-(3H-benzimidazol-5-yl)-2-methylpyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-(3H-benzimidazol-5-yl)-2-methylpyrrolidine-1-carboxylic acid is CC1(c2ccc3nc[nH]c3c2)CCCN1C(=O)O.
What is the InChIKey of 2-(3H-benzimidazol-5-yl)-2-methylpyrrolidine-1-carboxylic acid?
The InChIKey is QFFQSXPESBXNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-13(5-2-6-16(13)12(17)18)9-3-4-10-11(7-9)15-8-14-10/h3-4,7-8H,2,5-6H2,1H3,(H,14,15)(H,17,18).
What are the key properties of 2-(3H-benzimidazol-5-yl)-2-methylpyrrolidine-1-carboxylic acid?
2-(3H-benzimidazol-5-yl)-2-methylpyrrolidine-1-carboxylic acid has a molecular weight of 245.28 g/mol, XLogP of 2.55, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-benzimidazol-5-yl)-2-methylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 67468996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).