4-[(3R)-1-(3,5-difluoro-4-methoxybenzoyl)pyrrolidin-3-yl]benzoic acid

C19H17F2NO4 — CID 95725573

IUPAC4-[(3R)-1-(3,5-difluoro-4-methoxybenzoyl)pyrrolidin-3-yl]benzoic acid
SMILESCOc1c(F)cc(C(=O)N2CC[C@H](c3ccc(C(=O)O)cc3)C2)cc1F
InChIInChI=1S/C19H17F2NO4/c1-26-17-15(20)8-14(9-16(17)21)18(23)22-7-6-13(10-22)11-2-4-12(5-3-11)19(24)25/h2-5,8-9,13H,6-7,10H2,1H3,(H,24,25)/t13-/m0/s1
InChIKeyHUKXBYFCUFSTGN-ZDUSSCGKSA-N
MW361.34 g/mol
LogP3.30
Rot. Bonds4

About 4-[(3R)-1-(3,5-difluoro-4-methoxybenzoyl)pyrrolidin-3-yl]benzoic acid

4-[(3R)-1-(3,5-difluoro-4-methoxybenzoyl)pyrrolidin-3-yl]benzoic acid (PubChem CID 95725573) has the molecular formula C19H17F2NO4 and a molecular weight of 361.34 g/mol. Its IUPAC name is 4-[(3R)-1-(3,5-difluoro-4-methoxybenzoyl)pyrrolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[(3R)-1-(3,5-difluoro-4-methoxybenzoyl)pyrrolidin-3-yl]benzoic acid
PubChem CID95725573
Molecular FormulaC19H17F2NO4
Molecular Weight361.34 g/mol
Exact Mass361.11
IUPAC Name4-[(3R)-1-(3,5-difluoro-4-methoxybenzoyl)pyrrolidin-3-yl]benzoic acid
SMILESCOc1c(F)cc(C(=O)N2CC[C@H](c3ccc(C(=O)O)cc3)C2)cc1F
InChIInChI=1S/C19H17F2NO4/c1-26-17-15(20)8-14(9-16(17)21)18(23)22-7-6-13(10-22)11-2-4-12(5-3-11)19(24)25/h2-5,8-9,13H,6-7,10H2,1H3,(H,24,25)/t13-/m0/s1
InChIKeyHUKXBYFCUFSTGN-ZDUSSCGKSA-N
XLogP3.30
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.34
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(4-fluorophenyl)azepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 72717451
(3-fluoro-4-methoxyphenyl)-(3-phenylazepan-1-yl)methanone
CID 121146218
2-[3-(4-methoxyphenyl)pyrrolidine-1-carbonyl]pyridine-4-carboxylic acid
CID 122055956
(3-amino-4-methylphenyl)-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 86780197
[4-(3,5-difluoro-4-methoxyphenyl)phenyl]-[(4S)-4-methylazepan-1-yl]methanone
CID 126442579
(3-phenylpyrrolidin-1-yl)-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methanone
CID 15986673
phenyl-(3-phenylpyrrolidin-1-yl)methanone
CID 6422044
1-[4-(3-phenylpyrrolidine-1-carbonyl)phenyl]ethanone
CID 43926531
(3-fluoro-4-hydroxyphenyl)-(4-phenylpiperidin-1-yl)methanone
CID 146427603
1-(3-fluoro-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 55150992
4-[1-(2-ethylbenzoyl)pyrrolidin-3-yl]benzoic acid
CID 56915433
(4-fluorophenyl)-[3-(4-fluorophenyl)piperidin-1-yl]methanone
CID 70334763

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-1-(3,5-difluoro-4-methoxybenzoyl)pyrrolidin-3-yl]benzoic acid?
The IUPAC name of 4-[(3R)-1-(3,5-difluoro-4-methoxybenzoyl)pyrrolidin-3-yl]benzoic acid (CID 95725573) is 4-[(3R)-1-(3,5-difluoro-4-methoxybenzoyl)pyrrolidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[(3R)-1-(3,5-difluoro-4-methoxybenzoyl)pyrrolidin-3-yl]benzoic acid?
The canonical SMILES for 4-[(3R)-1-(3,5-difluoro-4-methoxybenzoyl)pyrrolidin-3-yl]benzoic acid is COc1c(F)cc(C(=O)N2CC[C@H](c3ccc(C(=O)O)cc3)C2)cc1F.
What is the InChIKey of 4-[(3R)-1-(3,5-difluoro-4-methoxybenzoyl)pyrrolidin-3-yl]benzoic acid?
The InChIKey is HUKXBYFCUFSTGN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H17F2NO4/c1-26-17-15(20)8-14(9-16(17)21)18(23)22-7-6-13(10-22)11-2-4-12(5-3-11)19(24)25/h2-5,8-9,13H,6-7,10H2,1H3,(H,24,25)/t13-/m0/s1.
What are the key properties of 4-[(3R)-1-(3,5-difluoro-4-methoxybenzoyl)pyrrolidin-3-yl]benzoic acid?
4-[(3R)-1-(3,5-difluoro-4-methoxybenzoyl)pyrrolidin-3-yl]benzoic acid has a molecular weight of 361.34 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-1-(3,5-difluoro-4-methoxybenzoyl)pyrrolidin-3-yl]benzoic acid is sourced from PubChem (CID 95725573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).