5-[4-(4,5-dihydroimidazol-1-yl)phenyl]pyrrolidine-3-carboxylic acid

C14H17N3O2 — CID 117401897

IUPAC5-[4-(4,5-dihydroimidazol-1-yl)phenyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CNC(c2ccc(N3C=NCC3)cc2)C1
InChIInChI=1S/C14H17N3O2/c18-14(19)11-7-13(16-8-11)10-1-3-12(4-2-10)17-6-5-15-9-17/h1-4,9,11,13,16H,5-8H2,(H,18,19)
InChIKeyYHZFBXGBPXXKPV-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.27
Rot. Bonds3

About 5-[4-(4,5-dihydroimidazol-1-yl)phenyl]pyrrolidine-3-carboxylic acid

5-[4-(4,5-dihydroimidazol-1-yl)phenyl]pyrrolidine-3-carboxylic acid (PubChem CID 117401897) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 5-[4-(4,5-dihydroimidazol-1-yl)phenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-(4,5-dihydroimidazol-1-yl)phenyl]pyrrolidine-3-carboxylic acid
PubChem CID117401897
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name5-[4-(4,5-dihydroimidazol-1-yl)phenyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CNC(c2ccc(N3C=NCC3)cc2)C1
InChIInChI=1S/C14H17N3O2/c18-14(19)11-7-13(16-8-11)10-1-3-12(4-2-10)17-6-5-15-9-17/h1-4,9,11,13,16H,5-8H2,(H,18,19)
InChIKeyYHZFBXGBPXXKPV-UHFFFAOYSA-N
XLogP1.27
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

5-[3-(Dimethylamino)-4,5-difluorophenyl]pyrrolidine-3-carboxylic acid
CID 117117041
5-[3-(Dimethylamino)-4-fluorophenyl]pyrrolidine-3-carboxylic acid
CID 117117042
5-[2-(Dimethylamino)-4-fluorophenyl]pyrrolidine-3-carboxylic acid
CID 117117054
5-(4-Fluoro-2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxylic acid
CID 117117061
5-[2-(Dimethylamino)-5-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 117117073
5-[5-(Dimethylamino)-2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 117117074
3-Amino-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)propanoic acid
CID 117383823
5-[2-(Dimethylamino)-6-fluorophenyl]pyrrolidine-3-carboxylic acid
CID 117383853
5-[2-(Dimethylamino)-5-fluorophenyl]pyrrolidine-3-carboxylic acid
CID 117383854
5-[4-(Dimethylamino)-3-fluorophenyl]pyrrolidine-3-carboxylic acid
CID 117383855
4-Amino-4-(3-fluoro-4-pyrrolidin-1-ylphenyl)butanoic acid
CID 117419844
5-(5-Fluoro-2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxylic acid
CID 117446049

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4,5-dihydroimidazol-1-yl)phenyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-[4-(4,5-dihydroimidazol-1-yl)phenyl]pyrrolidine-3-carboxylic acid (CID 117401897) is 5-[4-(4,5-dihydroimidazol-1-yl)phenyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-[4-(4,5-dihydroimidazol-1-yl)phenyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-[4-(4,5-dihydroimidazol-1-yl)phenyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CNC(c2ccc(N3C=NCC3)cc2)C1.
What is the InChIKey of 5-[4-(4,5-dihydroimidazol-1-yl)phenyl]pyrrolidine-3-carboxylic acid?
The InChIKey is YHZFBXGBPXXKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c18-14(19)11-7-13(16-8-11)10-1-3-12(4-2-10)17-6-5-15-9-17/h1-4,9,11,13,16H,5-8H2,(H,18,19).
What are the key properties of 5-[4-(4,5-dihydroimidazol-1-yl)phenyl]pyrrolidine-3-carboxylic acid?
5-[4-(4,5-dihydroimidazol-1-yl)phenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 259.31 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4,5-dihydroimidazol-1-yl)phenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117401897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).