(3S,4S)-1-(6-fluoro-1H-benzimidazole-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid

C14H14FN3O3 — CID 120953397

IUPAC(3S,4S)-1-(6-fluoro-1H-benzimidazole-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)c2cc(F)cc3[nH]cnc23)C[C@H]1C(=O)O
InChIInChI=1S/C14H14FN3O3/c1-7-4-18(5-10(7)14(20)21)13(19)9-2-8(15)3-11-12(9)17-6-16-11/h2-3,6-7,10H,4-5H2,1H3,(H,16,17)(H,20,21)/t7-,10-/m1/s1
InChIKeyZKPPDVKQYGWOAO-GMSGAONNSA-N
MW291.28 g/mol
LogP1.49
Rot. Bonds2

About (3S,4S)-1-(6-fluoro-1H-benzimidazole-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-(6-fluoro-1H-benzimidazole-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 120953397) has the molecular formula C14H14FN3O3 and a molecular weight of 291.28 g/mol. Its IUPAC name is (3S,4S)-1-(6-fluoro-1H-benzimidazole-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(6-fluoro-1H-benzimidazole-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
PubChem CID120953397
Molecular FormulaC14H14FN3O3
Molecular Weight291.28 g/mol
Exact Mass291.10
IUPAC Name(3S,4S)-1-(6-fluoro-1H-benzimidazole-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)c2cc(F)cc3[nH]cnc23)C[C@H]1C(=O)O
InChIInChI=1S/C14H14FN3O3/c1-7-4-18(5-10(7)14(20)21)13(19)9-2-8(15)3-11-12(9)17-6-16-11/h2-3,6-7,10H,4-5H2,1H3,(H,16,17)(H,20,21)/t7-,10-/m1/s1
InChIKeyZKPPDVKQYGWOAO-GMSGAONNSA-N
XLogP1.49
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R)-4-cyclopropyl-1-(6-fluoro-1H-benzimidazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 120979753
(6-fluoro-1H-benzimidazol-4-yl)-(3-methylpiperazin-1-yl)methanone
CID 119576176
(4-aminopiperidin-1-yl)-(6-fluoro-1H-benzimidazol-4-yl)methanone
CID 119372809
(6-fluoro-1H-benzimidazol-4-yl)-[3-[4-(1-hydroxyethyl)triazol-1-yl]azetidin-1-yl]methanone
CID 167915847
(6-fluoro-1H-benzimidazol-4-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119394746
(6-fluoro-1H-benzimidazol-4-yl)-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]methanone
CID 95345286
1-(4-fluoro-2-hydroxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 107013584
7-(6-fluoro-1H-benzimidazole-4-carbonyl)-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid;2,2,2-trifluoroacetic acid
CID 138002019
(6-fluoro-1H-benzimidazol-4-yl)-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 129427531
(3S,4S)-1-(6-fluoroquinoline-8-carbonyl)-4-methylpyrrolidine-3-carboxamide
CID 167880274
(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)-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
CID 129352241

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(6-fluoro-1H-benzimidazole-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(6-fluoro-1H-benzimidazole-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid (CID 120953397) is (3S,4S)-1-(6-fluoro-1H-benzimidazole-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(6-fluoro-1H-benzimidazole-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(6-fluoro-1H-benzimidazole-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid is C[C@@H]1CN(C(=O)c2cc(F)cc3[nH]cnc23)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-(6-fluoro-1H-benzimidazole-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is ZKPPDVKQYGWOAO-GMSGAONNSA-N. The full InChI is InChI=1S/C14H14FN3O3/c1-7-4-18(5-10(7)14(20)21)13(19)9-2-8(15)3-11-12(9)17-6-16-11/h2-3,6-7,10H,4-5H2,1H3,(H,16,17)(H,20,21)/t7-,10-/m1/s1.
What are the key properties of (3S,4S)-1-(6-fluoro-1H-benzimidazole-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-(6-fluoro-1H-benzimidazole-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 291.28 g/mol, XLogP of 1.49, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(6-fluoro-1H-benzimidazole-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120953397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).