5-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]pyrrolidine-3-carboxylic acid

C15H16FN3O2 — CID 117467293

IUPAC5-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]pyrrolidine-3-carboxylic acid
SMILESCc1nccn1-c1ccc(C2CC(C(=O)O)CN2)cc1F
InChIInChI=1S/C15H16FN3O2/c1-9-17-4-5-19(9)14-3-2-10(6-12(14)16)13-7-11(8-18-13)15(20)21/h2-6,11,13,18H,7-8H2,1H3,(H,20,21)
InChIKeyKVMSJYSKLRMBTK-UHFFFAOYSA-N
MW289.31 g/mol
LogP2.06
Rot. Bonds3

About 5-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]pyrrolidine-3-carboxylic acid

5-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]pyrrolidine-3-carboxylic acid (PubChem CID 117467293) has the molecular formula C15H16FN3O2 and a molecular weight of 289.31 g/mol. Its IUPAC name is 5-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]pyrrolidine-3-carboxylic acid
PubChem CID117467293
Molecular FormulaC15H16FN3O2
Molecular Weight289.31 g/mol
Exact Mass289.12
IUPAC Name5-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]pyrrolidine-3-carboxylic acid
SMILESCc1nccn1-c1ccc(C2CC(C(=O)O)CN2)cc1F
InChIInChI=1S/C15H16FN3O2/c1-9-17-4-5-19(9)14-3-2-10(6-12(14)16)13-7-11(8-18-13)15(20)21/h2-6,11,13,18H,7-8H2,1H3,(H,20,21)
InChIKeyKVMSJYSKLRMBTK-UHFFFAOYSA-N
XLogP2.06
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-chloro-4-(2-methylimidazol-1-yl)phenyl]pyrrolidine-3-carboxylic acid
CID 117490932
5-(3-ethyl-4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 117346736
5-(4-fluoro-3-methylsulfonylphenyl)pyrrolidine-3-carboxylic acid
CID 117463493
(1R,2S,3S,4R)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98473537
1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]cyclobutane-1-carboxylic acid
CID 117438181
5-(4-imidazol-1-ylphenyl)pyrrolidine-3-carboxylic acid
CID 117396339
5-(2-methyl-1,3-benzoxazol-5-yl)pyrrolidine-3-carboxylic acid
CID 117367740
5-(1-methyl-2-oxo-3H-indol-6-yl)pyrrolidine-3-carboxylic acid
CID 117404845
5-(1-propan-2-ylbenzimidazol-5-yl)pyrrolidine-3-carboxylic acid
CID 117436094
5-[4-(triazol-1-yl)phenyl]pyrrolidine-3-carboxylic acid
CID 117399252
5-[4-(1-methylazetidin-3-yl)phenyl]pyrrolidine-3-carboxylic acid
CID 117405334
1-(2-chloro-4-pyrrolidin-2-ylphenyl)-2-methylimidazole
CID 117409218

Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]pyrrolidine-3-carboxylic acid (CID 117467293) is 5-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]pyrrolidine-3-carboxylic acid is Cc1nccn1-c1ccc(C2CC(C(=O)O)CN2)cc1F.
What is the InChIKey of 5-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]pyrrolidine-3-carboxylic acid?
The InChIKey is KVMSJYSKLRMBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O2/c1-9-17-4-5-19(9)14-3-2-10(6-12(14)16)13-7-11(8-18-13)15(20)21/h2-6,11,13,18H,7-8H2,1H3,(H,20,21).
What are the key properties of 5-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]pyrrolidine-3-carboxylic acid?
5-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 289.31 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117467293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).