(2S)-1-[2-(3-fluoro-4-methoxyphenyl)acetyl]pyrrolidine-2-carboxylic acid

C14H16FNO4 — CID 61137100

IUPAC(2S)-1-[2-(3-fluoro-4-methoxyphenyl)acetyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(CC(=O)N2CCC[C@H]2C(=O)O)cc1F
InChIInChI=1S/C14H16FNO4/c1-20-12-5-4-9(7-10(12)15)8-13(17)16-6-2-3-11(16)14(18)19/h4-5,7,11H,2-3,6,8H2,1H3,(H,18,19)/t11-/m0/s1
InChIKeyCAYBUUGHRASBOF-NSHDSACASA-N
MW281.28 g/mol
LogP1.45
Rot. Bonds4

About (2S)-1-[2-(3-fluoro-4-methoxyphenyl)acetyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-(3-fluoro-4-methoxyphenyl)acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 61137100) has the molecular formula C14H16FNO4 and a molecular weight of 281.28 g/mol. Its IUPAC name is (2S)-1-[2-(3-fluoro-4-methoxyphenyl)acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-(3-fluoro-4-methoxyphenyl)acetyl]pyrrolidine-2-carboxylic acid
PubChem CID61137100
Molecular FormulaC14H16FNO4
Molecular Weight281.28 g/mol
Exact Mass281.11
IUPAC Name(2S)-1-[2-(3-fluoro-4-methoxyphenyl)acetyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(CC(=O)N2CCC[C@H]2C(=O)O)cc1F
InChIInChI=1S/C14H16FNO4/c1-20-12-5-4-9(7-10(12)15)8-13(17)16-6-2-3-11(16)14(18)19/h4-5,7,11H,2-3,6,8H2,1H3,(H,18,19)/t11-/m0/s1
InChIKeyCAYBUUGHRASBOF-NSHDSACASA-N
XLogP1.45
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[2-(3-fluoro-4-methoxyphenyl)acetyl]piperidine-2-carboxylic acid
CID 79035338
1-[2-(3-fluoro-4-methoxyphenyl)acetyl]-N-phenylpyrrolidine-2-carboxamide
CID 47022865
2-(3-fluoro-4-methoxyphenyl)-1-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 98761453
1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3998097
(2S)-1-[2-(2-methoxy-5-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 61137099
1-[2-(4-fluorophenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 16796004
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 119434544
1-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 43239484
1-(azepan-1-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 60667511
(2R)-1-(3-fluoro-4-methoxybenzoyl)piperidine-2-carboxylic acid
CID 79034351
(2S)-1-[3-(3-bromo-4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 61137844
1-[2-(3-methoxyphenyl)acetyl]azepane-2-carboxylic acid
CID 64559530

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(3-fluoro-4-methoxyphenyl)acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-(3-fluoro-4-methoxyphenyl)acetyl]pyrrolidine-2-carboxylic acid (CID 61137100) is (2S)-1-[2-(3-fluoro-4-methoxyphenyl)acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-(3-fluoro-4-methoxyphenyl)acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-(3-fluoro-4-methoxyphenyl)acetyl]pyrrolidine-2-carboxylic acid is COc1ccc(CC(=O)N2CCC[C@H]2C(=O)O)cc1F.
What is the InChIKey of (2S)-1-[2-(3-fluoro-4-methoxyphenyl)acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is CAYBUUGHRASBOF-NSHDSACASA-N. The full InChI is InChI=1S/C14H16FNO4/c1-20-12-5-4-9(7-10(12)15)8-13(17)16-6-2-3-11(16)14(18)19/h4-5,7,11H,2-3,6,8H2,1H3,(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-1-[2-(3-fluoro-4-methoxyphenyl)acetyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-(3-fluoro-4-methoxyphenyl)acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 281.28 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(3-fluoro-4-methoxyphenyl)acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 61137100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).