3-amino-1-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-3-carboxylic acid

C12H13FN4O2 — CID 107325189

IUPAC3-amino-1-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-3-carboxylic acid
SMILESNC1(C(=O)O)CCN(c2nc3ccc(F)cc3[nH]2)C1
InChIInChI=1S/C12H13FN4O2/c13-7-1-2-8-9(5-7)16-11(15-8)17-4-3-12(14,6-17)10(18)19/h1-2,5H,3-4,6,14H2,(H,15,16)(H,18,19)
InChIKeyPDRLNKVSMLJOMC-UHFFFAOYSA-N
MW264.26 g/mol
LogP0.69
Rot. Bonds2

About 3-amino-1-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-3-carboxylic acid

3-amino-1-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-3-carboxylic acid (PubChem CID 107325189) has the molecular formula C12H13FN4O2 and a molecular weight of 264.26 g/mol. Its IUPAC name is 3-amino-1-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-3-carboxylic acid
PubChem CID107325189
Molecular FormulaC12H13FN4O2
Molecular Weight264.26 g/mol
Exact Mass264.10
IUPAC Name3-amino-1-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-3-carboxylic acid
SMILESNC1(C(=O)O)CCN(c2nc3ccc(F)cc3[nH]2)C1
InChIInChI=1S/C12H13FN4O2/c13-7-1-2-8-9(5-7)16-11(15-8)17-4-3-12(14,6-17)10(18)19/h1-2,5H,3-4,6,14H2,(H,15,16)(H,18,19)
InChIKeyPDRLNKVSMLJOMC-UHFFFAOYSA-N
XLogP0.69
TPSA95.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(6-fluoro-1H-benzimidazol-2-yl)piperidine-4-carboxylic acid
CID 84614259
6-fluoro-2-pyrrolidin-1-yl-1H-benzimidazole
CID 142734957
3-amino-1-(5-fluoro-2-pyridinyl)pyrrolidine-3-carboxylic acid
CID 107325252
2-[4-(bromomethyl)piperidin-1-yl]-6-fluoro-1H-benzimidazole
CID 103295605
3-amino-1-(2-chloro-4-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 107323260
1-(6-fluoro-1H-benzimidazol-2-yl)piperazine-2-carboxamide
CID 103295287
4-amino-1-(3-fluorophenyl)piperidine-4-carboxylic acid
CID 117011798
3-amino-1-(4-fluoro-2-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 107323009
2-piperidin-1-yl-3H-benzimidazole-5-carboxylic acid
CID 82563117
1-amino-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]cyclohexane-1-carboxamide
CID 119885393
2-[(6-fluoro-1H-benzimidazol-2-yl)amino]-1-pyrrolidin-1-ylethanone
CID 103295091
1-(6-fluoro-1H-benzimidazol-2-yl)-1,4-diazaspiro[5.5]undecane
CID 103295284

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-amino-1-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-3-carboxylic acid (CID 107325189) is 3-amino-1-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-amino-1-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-amino-1-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-3-carboxylic acid is NC1(C(=O)O)CCN(c2nc3ccc(F)cc3[nH]2)C1.
What is the InChIKey of 3-amino-1-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is PDRLNKVSMLJOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O2/c13-7-1-2-8-9(5-7)16-11(15-8)17-4-3-12(14,6-17)10(18)19/h1-2,5H,3-4,6,14H2,(H,15,16)(H,18,19).
What are the key properties of 3-amino-1-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-3-carboxylic acid?
3-amino-1-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 264.26 g/mol, XLogP of 0.69, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107325189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).