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

C16H19N3O2 — CID 56884055

IUPAC3-[[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CC2CCN(Cc3ncc[nH]3)C2)c1
InChIInChI=1S/C16H19N3O2/c20-16(21)14-3-1-2-12(9-14)8-13-4-7-19(10-13)11-15-17-5-6-18-15/h1-3,5-6,9,13H,4,7-8,10-11H2,(H,17,18)(H,20,21)
InChIKeyDQGFHNXQTKRQLJ-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.17
Rot. Bonds5

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

3-[[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]methyl]benzoic acid (PubChem CID 56884055) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 3-[[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]methyl]benzoic acid
PubChem CID56884055
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name3-[[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CC2CCN(Cc3ncc[nH]3)C2)c1
InChIInChI=1S/C16H19N3O2/c20-16(21)14-3-1-2-12(9-14)8-13-4-7-19(10-13)11-15-17-5-6-18-15/h1-3,5-6,9,13H,4,7-8,10-11H2,(H,17,18)(H,20,21)
InChIKeyDQGFHNXQTKRQLJ-UHFFFAOYSA-N
XLogP2.17
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1H-imidazol-2-yl)benzoic Acid
CID 1475901
2-[4-[2-[5-(cyclopentylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
CID 25025654
Nafagrel
CID 65851
2-(1,3-Dihydro-2H-imidazol-2-ylidene)-1,3-diphenyl-1,3-propanedione
CID 135439849
4-(3-Imidazol-1-ylpropyl)benzoic acid;hydrochloride
CID 12870525
1-(2-imidazol-1-ylethyl)-2,3-dihydro-1H-indene-4-carboxylic acid;hydrochloride
CID 45259630
2-(1H-Imidazol-2-yl)benzoic acid
CID 16767379
2-[4-[2-[5-(cyclopropylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
CID 46881560
2-[4-[2-[5-(cyclobutylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
CID 46881561
2-[4-[2-[5-(cyclohexylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
CID 46881601
2-[4-[2-[5-(cycloheptylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
CID 46881602
2-[4-[2-[5-(2-cyclohexylethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
CID 46881603

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]methyl]benzoic acid?
The IUPAC name of 3-[[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]methyl]benzoic acid (CID 56884055) is 3-[[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]methyl]benzoic acid is O=C(O)c1cccc(CC2CCN(Cc3ncc[nH]3)C2)c1.
What is the InChIKey of 3-[[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]methyl]benzoic acid?
The InChIKey is DQGFHNXQTKRQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c20-16(21)14-3-1-2-12(9-14)8-13-4-7-19(10-13)11-15-17-5-6-18-15/h1-3,5-6,9,13H,4,7-8,10-11H2,(H,17,18)(H,20,21).
What are the key properties of 3-[[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]methyl]benzoic acid?
3-[[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]methyl]benzoic acid has a molecular weight of 285.35 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 56884055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).