3-(fluoromethyl)-1-(1-methylbenzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid

C15H16FN3O3 — CID 154846849

IUPAC3-(fluoromethyl)-1-(1-methylbenzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCn1cnc2cc(C(=O)N3CCC(CF)(C(=O)O)C3)ccc21
InChIInChI=1S/C15H16FN3O3/c1-18-9-17-11-6-10(2-3-12(11)18)13(20)19-5-4-15(7-16,8-19)14(21)22/h2-3,6,9H,4-5,7-8H2,1H3,(H,21,22)
InChIKeyNNSFVQCDSTUTGA-UHFFFAOYSA-N
MW305.31 g/mol
LogP1.46
Rot. Bonds3

About 3-(fluoromethyl)-1-(1-methylbenzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid

3-(fluoromethyl)-1-(1-methylbenzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 154846849) has the molecular formula C15H16FN3O3 and a molecular weight of 305.31 g/mol. Its IUPAC name is 3-(fluoromethyl)-1-(1-methylbenzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-(fluoromethyl)-1-(1-methylbenzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID154846849
Molecular FormulaC15H16FN3O3
Molecular Weight305.31 g/mol
Exact Mass305.12
IUPAC Name3-(fluoromethyl)-1-(1-methylbenzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCn1cnc2cc(C(=O)N3CCC(CF)(C(=O)O)C3)ccc21
InChIInChI=1S/C15H16FN3O3/c1-18-9-17-11-6-10(2-3-12(11)18)13(20)19-5-4-15(7-16,8-19)14(21)22/h2-3,6,9H,4-5,7-8H2,1H3,(H,21,22)
InChIKeyNNSFVQCDSTUTGA-UHFFFAOYSA-N
XLogP1.46
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethyl)-1-(1-methylbenzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-(fluoromethyl)-1-(1-methylbenzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid (CID 154846849) is 3-(fluoromethyl)-1-(1-methylbenzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-(fluoromethyl)-1-(1-methylbenzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-(fluoromethyl)-1-(1-methylbenzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid is Cn1cnc2cc(C(=O)N3CCC(CF)(C(=O)O)C3)ccc21.
What is the InChIKey of 3-(fluoromethyl)-1-(1-methylbenzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is NNSFVQCDSTUTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O3/c1-18-9-17-11-6-10(2-3-12(11)18)13(20)19-5-4-15(7-16,8-19)14(21)22/h2-3,6,9H,4-5,7-8H2,1H3,(H,21,22).
What are the key properties of 3-(fluoromethyl)-1-(1-methylbenzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
3-(fluoromethyl)-1-(1-methylbenzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 305.31 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethyl)-1-(1-methylbenzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 154846849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).