2-[(3S)-1-(3-fluoro-2-methoxybenzoyl)pyrrolidin-3-yl]benzoic acid

C19H18FNO4 — CID 95722755

IUPAC2-[(3S)-1-(3-fluoro-2-methoxybenzoyl)pyrrolidin-3-yl]benzoic acid
SMILESCOc1c(F)cccc1C(=O)N1CC[C@@H](c2ccccc2C(=O)O)C1
InChIInChI=1S/C19H18FNO4/c1-25-17-15(7-4-8-16(17)20)18(22)21-10-9-12(11-21)13-5-2-3-6-14(13)19(23)24/h2-8,12H,9-11H2,1H3,(H,23,24)/t12-/m1/s1
InChIKeyVDXSCIRIAYGFTC-GFCCVEGCSA-N
MW343.35 g/mol
LogP3.16
Rot. Bonds4

About 2-[(3S)-1-(3-fluoro-2-methoxybenzoyl)pyrrolidin-3-yl]benzoic acid

2-[(3S)-1-(3-fluoro-2-methoxybenzoyl)pyrrolidin-3-yl]benzoic acid (PubChem CID 95722755) has the molecular formula C19H18FNO4 and a molecular weight of 343.35 g/mol. Its IUPAC name is 2-[(3S)-1-(3-fluoro-2-methoxybenzoyl)pyrrolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name2-[(3S)-1-(3-fluoro-2-methoxybenzoyl)pyrrolidin-3-yl]benzoic acid
PubChem CID95722755
Molecular FormulaC19H18FNO4
Molecular Weight343.35 g/mol
Exact Mass343.12
IUPAC Name2-[(3S)-1-(3-fluoro-2-methoxybenzoyl)pyrrolidin-3-yl]benzoic acid
SMILESCOc1c(F)cccc1C(=O)N1CC[C@@H](c2ccccc2C(=O)O)C1
InChIInChI=1S/C19H18FNO4/c1-25-17-15(7-4-8-16(17)20)18(22)21-10-9-12(11-21)13-5-2-3-6-14(13)19(23)24/h2-8,12H,9-11H2,1H3,(H,23,24)/t12-/m1/s1
InChIKeyVDXSCIRIAYGFTC-GFCCVEGCSA-N
XLogP3.16
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-fluoro-2-methoxyphenyl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 56757178
1-[3-(3-fluoro-2-methoxyphenyl)pyrrolidine-1-carbonyl]-2-methylcyclopropane-1-carboxylic acid
CID 166307664
(3-fluoro-2-methoxyphenyl)-[(3R)-3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]methanone
CID 95550301
(3-fluoro-2-methoxyphenyl)-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone
CID 56905075
2-[(3S)-1-(quinoline-8-carbonyl)pyrrolidin-3-yl]benzoic acid
CID 95725546
(3S,4S)-4-benzyl-1-(3-fluoro-2-methoxybenzoyl)-3-hydroxypiperidine-4-carboxylic acid
CID 156584913
[(2R)-2-[(2-chlorophenyl)methyl]morpholin-4-yl]-(3-fluoro-2-methoxyphenyl)methanone
CID 95552061
2-[1-(3-hydroxy-4-methylbenzoyl)pyrrolidin-3-yl]benzoic acid
CID 56890268
4-benzyl-3-ethyl-1-(3-fluoro-2-methoxybenzoyl)-1,4-diazepan-5-one
CID 56868853
4-[(3R)-1-(3,5-difluoro-4-methoxybenzoyl)pyrrolidin-3-yl]benzoic acid
CID 95725573
2-[(3R)-1-(4-methyl-2-propan-2-ylpyrimidine-5-carbonyl)pyrrolidin-3-yl]benzoic acid
CID 95716932
2-[(3S)-1-(5-methyl-1-propylpyrazole-4-carbonyl)pyrrolidin-3-yl]benzoic acid
CID 95709553

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(3-fluoro-2-methoxybenzoyl)pyrrolidin-3-yl]benzoic acid?
The IUPAC name of 2-[(3S)-1-(3-fluoro-2-methoxybenzoyl)pyrrolidin-3-yl]benzoic acid (CID 95722755) is 2-[(3S)-1-(3-fluoro-2-methoxybenzoyl)pyrrolidin-3-yl]benzoic acid.
What is the SMILES notation for 2-[(3S)-1-(3-fluoro-2-methoxybenzoyl)pyrrolidin-3-yl]benzoic acid?
The canonical SMILES for 2-[(3S)-1-(3-fluoro-2-methoxybenzoyl)pyrrolidin-3-yl]benzoic acid is COc1c(F)cccc1C(=O)N1CC[C@@H](c2ccccc2C(=O)O)C1.
What is the InChIKey of 2-[(3S)-1-(3-fluoro-2-methoxybenzoyl)pyrrolidin-3-yl]benzoic acid?
The InChIKey is VDXSCIRIAYGFTC-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H18FNO4/c1-25-17-15(7-4-8-16(17)20)18(22)21-10-9-12(11-21)13-5-2-3-6-14(13)19(23)24/h2-8,12H,9-11H2,1H3,(H,23,24)/t12-/m1/s1.
What are the key properties of 2-[(3S)-1-(3-fluoro-2-methoxybenzoyl)pyrrolidin-3-yl]benzoic acid?
2-[(3S)-1-(3-fluoro-2-methoxybenzoyl)pyrrolidin-3-yl]benzoic acid has a molecular weight of 343.35 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(3-fluoro-2-methoxybenzoyl)pyrrolidin-3-yl]benzoic acid is sourced from PubChem (CID 95722755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).