1-[3-(3-fluoro-4-methoxyphenyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid

C16H20FNO4 — CID 119256889

IUPAC1-[3-(3-fluoro-4-methoxyphenyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc(CCC(=O)N2CCC(C)(C(=O)O)C2)cc1F
InChIInChI=1S/C16H20FNO4/c1-16(15(20)21)7-8-18(10-16)14(19)6-4-11-3-5-13(22-2)12(17)9-11/h3,5,9H,4,6-8,10H2,1-2H3,(H,20,21)
InChIKeyURIHEZLONGRPJA-UHFFFAOYSA-N
MW309.34 g/mol
LogP2.09
Rot. Bonds5

About 1-[3-(3-fluoro-4-methoxyphenyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid

1-[3-(3-fluoro-4-methoxyphenyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 119256889) has the molecular formula C16H20FNO4 and a molecular weight of 309.34 g/mol. Its IUPAC name is 1-[3-(3-fluoro-4-methoxyphenyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(3-fluoro-4-methoxyphenyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID119256889
Molecular FormulaC16H20FNO4
Molecular Weight309.34 g/mol
Exact Mass309.14
IUPAC Name1-[3-(3-fluoro-4-methoxyphenyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc(CCC(=O)N2CCC(C)(C(=O)O)C2)cc1F
InChIInChI=1S/C16H20FNO4/c1-16(15(20)21)7-8-18(10-16)14(19)6-4-11-3-5-13(22-2)12(17)9-11/h3,5,9H,4,6-8,10H2,1-2H3,(H,20,21)
InChIKeyURIHEZLONGRPJA-UHFFFAOYSA-N
XLogP2.09
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(4-ethylphenyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146439
1-[3-(3-fluoro-4-methoxyphenyl)propanoyl]piperidine-4-carboxylic acid
CID 75405723
1-[(3-fluoro-4-methoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63149656
1-[3-(3-bromo-4-methoxyphenyl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119259401
1-(4-aminopiperidin-1-yl)-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 119373451
(3R)-1-[4-(4-methoxyphenyl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124686375
1-[3-(3-fluoro-4-methoxyphenyl)propanoyl]piperidine-4-carboxamide
CID 51275806
1-(4-aminopiperidin-1-yl)-3-(3-fluoro-4-methoxyphenyl)propan-1-one;hydrochloride
CID 119373450
1-[3-(4-fluorophenyl)propanoyl]-4-methylpiperidine-4-carboxylic acid
CID 63123576
methyl (3R)-1-[3-(4-fluorophenyl)propanoyl]-3-methylpyrrolidine-3-carboxylate
CID 97022319
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 86923254
3-(3-fluoro-4-methoxyphenyl)-1-[(6R)-6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]propan-1-one
CID 129484646

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-fluoro-4-methoxyphenyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[3-(3-fluoro-4-methoxyphenyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 119256889) is 1-[3-(3-fluoro-4-methoxyphenyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(3-fluoro-4-methoxyphenyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(3-fluoro-4-methoxyphenyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid is COc1ccc(CCC(=O)N2CCC(C)(C(=O)O)C2)cc1F.
What is the InChIKey of 1-[3-(3-fluoro-4-methoxyphenyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is URIHEZLONGRPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO4/c1-16(15(20)21)7-8-18(10-16)14(19)6-4-11-3-5-13(22-2)12(17)9-11/h3,5,9H,4,6-8,10H2,1-2H3,(H,20,21).
What are the key properties of 1-[3-(3-fluoro-4-methoxyphenyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[3-(3-fluoro-4-methoxyphenyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 309.34 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-fluoro-4-methoxyphenyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119256889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).