1-(3-fluoro-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid

C13H14FNO4 — CID 55150992

IUPAC1-(3-fluoro-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccc(C(=O)N2CCC(C(=O)O)C2)cc1F
InChIInChI=1S/C13H14FNO4/c1-19-11-3-2-8(6-10(11)14)12(16)15-5-4-9(7-15)13(17)18/h2-3,6,9H,4-5,7H2,1H3,(H,17,18)
InChIKeyPVKKWQXNRHXRFM-UHFFFAOYSA-N
MW267.26 g/mol
LogP1.38
Rot. Bonds3

About 1-(3-fluoro-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid

1-(3-fluoro-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid (PubChem CID 55150992) has the molecular formula C13H14FNO4 and a molecular weight of 267.26 g/mol. Its IUPAC name is 1-(3-fluoro-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-fluoro-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid
PubChem CID55150992
Molecular FormulaC13H14FNO4
Molecular Weight267.26 g/mol
Exact Mass267.09
IUPAC Name1-(3-fluoro-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccc(C(=O)N2CCC(C(=O)O)C2)cc1F
InChIInChI=1S/C13H14FNO4/c1-19-11-3-2-8(6-10(11)14)12(16)15-5-4-9(7-15)13(17)18/h2-3,6,9H,4-5,7H2,1H3,(H,17,18)
InChIKeyPVKKWQXNRHXRFM-UHFFFAOYSA-N
XLogP1.38
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-chloropyrrolidin-1-yl)-(3-fluoro-4-methoxyphenyl)methanone
CID 63394230
azocan-1-yl-(3-fluoro-4-methoxyphenyl)methanone
CID 86906608
(3-fluoro-4-methoxyphenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114501438
1-(4-hydroxy-3-methoxybenzoyl)piperidine-4-carboxylic acid
CID 110465982
(3-fluoro-4-methoxyphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 112627165
(3-fluoro-4-methoxyphenyl)-(3-phenylazepan-1-yl)methanone
CID 121146218
(3,4-dimethoxyphenyl)-[1-(3-fluoro-4-methoxybenzoyl)piperidin-3-yl]methanone
CID 45188321
1-[3-methoxy-4-(3-methylbutoxy)benzoyl]pyrrolidine-3-carboxylic acid
CID 119353645
1-(3-fluoro-4-methoxybenzoyl)-N'-hydroxypiperidine-3-carboximidamide
CID 77042001
(3S)-1-[4-methoxy-3-(methylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 125118224
1-(3-bromo-4-methoxybenzoyl)piperidine-3-carboxylic acid
CID 43241951
cyclohexyl-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]methanone
CID 110801032

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-fluoro-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid (CID 55150992) is 1-(3-fluoro-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-fluoro-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-fluoro-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid is COc1ccc(C(=O)N2CCC(C(=O)O)C2)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is PVKKWQXNRHXRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO4/c1-19-11-3-2-8(6-10(11)14)12(16)15-5-4-9(7-15)13(17)18/h2-3,6,9H,4-5,7H2,1H3,(H,17,18).
What are the key properties of 1-(3-fluoro-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid?
1-(3-fluoro-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 267.26 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 55150992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).