2-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]benzoic acid

C15H17N3O2 — CID 56893108

IUPAC2-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]benzoic acid
SMILESO=C(O)c1ccccc1C1CCN(Cc2ncc[nH]2)C1
InChIInChI=1S/C15H17N3O2/c19-15(20)13-4-2-1-3-12(13)11-5-8-18(9-11)10-14-16-6-7-17-14/h1-4,6-7,11H,5,8-10H2,(H,16,17)(H,19,20)
InChIKeyRVXWBNDHDKLGJW-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.10
Rot. Bonds4

About 2-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]benzoic acid

2-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]benzoic acid (PubChem CID 56893108) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 2-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name2-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]benzoic acid
PubChem CID56893108
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name2-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]benzoic acid
SMILESO=C(O)c1ccccc1C1CCN(Cc2ncc[nH]2)C1
InChIInChI=1S/C15H17N3O2/c19-15(20)13-4-2-1-3-12(13)11-5-8-18(9-11)10-14-16-6-7-17-14/h1-4,6-7,11H,5,8-10H2,(H,16,17)(H,19,20)
InChIKeyRVXWBNDHDKLGJW-UHFFFAOYSA-N
XLogP2.10
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]benzoic acid?
The IUPAC name of 2-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]benzoic acid (CID 56893108) is 2-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]benzoic acid.
What is the SMILES notation for 2-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]benzoic acid?
The canonical SMILES for 2-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]benzoic acid is O=C(O)c1ccccc1C1CCN(Cc2ncc[nH]2)C1.
What is the InChIKey of 2-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]benzoic acid?
The InChIKey is RVXWBNDHDKLGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c19-15(20)13-4-2-1-3-12(13)11-5-8-18(9-11)10-14-16-6-7-17-14/h1-4,6-7,11H,5,8-10H2,(H,16,17)(H,19,20).
What are the key properties of 2-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]benzoic acid?
2-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]benzoic acid has a molecular weight of 271.32 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]benzoic acid is sourced from PubChem (CID 56893108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).