5-(1-propan-2-ylbenzimidazol-5-yl)pyrrolidine-3-carboxylic acid

C15H19N3O2 — CID 117436094

IUPAC5-(1-propan-2-ylbenzimidazol-5-yl)pyrrolidine-3-carboxylic acid
SMILESCC(C)n1cnc2cc(C3CC(C(=O)O)CN3)ccc21
InChIInChI=1S/C15H19N3O2/c1-9(2)18-8-17-13-5-10(3-4-14(13)18)12-6-11(7-16-12)15(19)20/h3-5,8-9,11-12,16H,6-7H2,1-2H3,(H,19,20)
InChIKeyDYTBYZZQUOLEAT-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.35
Rot. Bonds3

About 5-(1-propan-2-ylbenzimidazol-5-yl)pyrrolidine-3-carboxylic acid

5-(1-propan-2-ylbenzimidazol-5-yl)pyrrolidine-3-carboxylic acid (PubChem CID 117436094) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 5-(1-propan-2-ylbenzimidazol-5-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(1-propan-2-ylbenzimidazol-5-yl)pyrrolidine-3-carboxylic acid
PubChem CID117436094
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name5-(1-propan-2-ylbenzimidazol-5-yl)pyrrolidine-3-carboxylic acid
SMILESCC(C)n1cnc2cc(C3CC(C(=O)O)CN3)ccc21
InChIInChI=1S/C15H19N3O2/c1-9(2)18-8-17-13-5-10(3-4-14(13)18)12-6-11(7-16-12)15(19)20/h3-5,8-9,11-12,16H,6-7H2,1-2H3,(H,19,20)
InChIKeyDYTBYZZQUOLEAT-UHFFFAOYSA-N
XLogP2.35
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pyrrolidine-3-carboxylic acid
CID 117409839
5-(4-methyl-3-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid
CID 117381968
5-(3-propan-2-yloxyphenyl)pyrrolidine-3-carboxylic acid
CID 117376080
5-(3-methoxy-4-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid
CID 117412803
5-[3-chloro-4-(2-methylimidazol-1-yl)phenyl]pyrrolidine-3-carboxylic acid
CID 117490932
5-[4-(difluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 117354565
5-[4-(1-methylazetidin-3-yl)phenyl]pyrrolidine-3-carboxylic acid
CID 117405334
5-(4-bromophenyl)pyrrolidine-3-carboxylic acid
CID 82625541
5-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]pyrrolidine-3-carboxylic acid
CID 117467293
5-[3-(2-hydroxypropyl)phenyl]pyrrolidine-3-carboxylic acid
CID 117116974
3-(1-propan-2-ylbenzimidazol-5-yl)butanoic acid
CID 82498137
5-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)pyrrolidine-3-carboxylic acid
CID 117439869

Frequently Asked Questions

What is the IUPAC name of 5-(1-propan-2-ylbenzimidazol-5-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(1-propan-2-ylbenzimidazol-5-yl)pyrrolidine-3-carboxylic acid (CID 117436094) is 5-(1-propan-2-ylbenzimidazol-5-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(1-propan-2-ylbenzimidazol-5-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(1-propan-2-ylbenzimidazol-5-yl)pyrrolidine-3-carboxylic acid is CC(C)n1cnc2cc(C3CC(C(=O)O)CN3)ccc21.
What is the InChIKey of 5-(1-propan-2-ylbenzimidazol-5-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is DYTBYZZQUOLEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-9(2)18-8-17-13-5-10(3-4-14(13)18)12-6-11(7-16-12)15(19)20/h3-5,8-9,11-12,16H,6-7H2,1-2H3,(H,19,20).
What are the key properties of 5-(1-propan-2-ylbenzimidazol-5-yl)pyrrolidine-3-carboxylic acid?
5-(1-propan-2-ylbenzimidazol-5-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 273.34 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-propan-2-ylbenzimidazol-5-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117436094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).