(3R,4R)-4-cyclopropyl-1-(6-fluoro-1H-benzimidazole-4-carbonyl)pyrrolidine-3-carboxylic acid

C16H16FN3O3 — CID 120979753

IUPAC(3R,4R)-4-cyclopropyl-1-(6-fluoro-1H-benzimidazole-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)c2cc(F)cc3[nH]cnc23)C[C@@H]1C1CC1
InChIInChI=1S/C16H16FN3O3/c17-9-3-10(14-13(4-9)18-7-19-14)15(21)20-5-11(8-1-2-8)12(6-20)16(22)23/h3-4,7-8,11-12H,1-2,5-6H2,(H,18,19)(H,22,23)/t11-,12+/m1/s1
InChIKeyBNPQPOUNEZPGFX-NEPJUHHUSA-N
MW317.32 g/mol
LogP1.88
Rot. Bonds3

About (3R,4R)-4-cyclopropyl-1-(6-fluoro-1H-benzimidazole-4-carbonyl)pyrrolidine-3-carboxylic acid

(3R,4R)-4-cyclopropyl-1-(6-fluoro-1H-benzimidazole-4-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 120979753) has the molecular formula C16H16FN3O3 and a molecular weight of 317.32 g/mol. Its IUPAC name is (3R,4R)-4-cyclopropyl-1-(6-fluoro-1H-benzimidazole-4-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-cyclopropyl-1-(6-fluoro-1H-benzimidazole-4-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID120979753
Molecular FormulaC16H16FN3O3
Molecular Weight317.32 g/mol
Exact Mass317.12
IUPAC Name(3R,4R)-4-cyclopropyl-1-(6-fluoro-1H-benzimidazole-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)c2cc(F)cc3[nH]cnc23)C[C@@H]1C1CC1
InChIInChI=1S/C16H16FN3O3/c17-9-3-10(14-13(4-9)18-7-19-14)15(21)20-5-11(8-1-2-8)12(6-20)16(22)23/h3-4,7-8,11-12H,1-2,5-6H2,(H,18,19)(H,22,23)/t11-,12+/m1/s1
InChIKeyBNPQPOUNEZPGFX-NEPJUHHUSA-N
XLogP1.88
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-1-(6-fluoro-1H-benzimidazole-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 120953397
(4-aminopiperidin-1-yl)-(6-fluoro-1H-benzimidazol-4-yl)methanone
CID 119372809
(6-fluoro-1H-benzimidazol-4-yl)-(3-methylpiperazin-1-yl)methanone
CID 119576176
(6-fluoro-1H-benzimidazol-4-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride
CID 119542588
(6-fluoro-1H-benzimidazol-4-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119394746
(6-fluoro-1H-benzimidazol-4-yl)-[3-[4-(1-hydroxyethyl)triazol-1-yl]azetidin-1-yl]methanone
CID 167915847
(3S,4S)-4-cyclopropyl-1-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 72838996
(3R,4R)-4-cyclopropyl-1-(4-propan-2-ylpyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 120978340
(6-fluoro-1H-benzimidazol-4-yl)-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 129427531
(6-fluoro-1H-benzimidazol-4-yl)-[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 129427532
(6-fluoro-1H-benzimidazol-4-yl)-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]methanone
CID 95345286
(6-fluoro-1H-benzimidazol-4-yl)-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
CID 129352241

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-cyclopropyl-1-(6-fluoro-1H-benzimidazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-cyclopropyl-1-(6-fluoro-1H-benzimidazole-4-carbonyl)pyrrolidine-3-carboxylic acid (CID 120979753) is (3R,4R)-4-cyclopropyl-1-(6-fluoro-1H-benzimidazole-4-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-cyclopropyl-1-(6-fluoro-1H-benzimidazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-cyclopropyl-1-(6-fluoro-1H-benzimidazole-4-carbonyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CN(C(=O)c2cc(F)cc3[nH]cnc23)C[C@@H]1C1CC1.
What is the InChIKey of (3R,4R)-4-cyclopropyl-1-(6-fluoro-1H-benzimidazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is BNPQPOUNEZPGFX-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H16FN3O3/c17-9-3-10(14-13(4-9)18-7-19-14)15(21)20-5-11(8-1-2-8)12(6-20)16(22)23/h3-4,7-8,11-12H,1-2,5-6H2,(H,18,19)(H,22,23)/t11-,12+/m1/s1.
What are the key properties of (3R,4R)-4-cyclopropyl-1-(6-fluoro-1H-benzimidazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
(3R,4R)-4-cyclopropyl-1-(6-fluoro-1H-benzimidazole-4-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 317.32 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-cyclopropyl-1-(6-fluoro-1H-benzimidazole-4-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120979753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).