1-[3-(3-bromo-4-methoxyphenyl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid

C15H17BrFNO4 — CID 119259401

IUPAC1-[3-(3-bromo-4-methoxyphenyl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESCOc1ccc(CCC(=O)N2CCC(F)(C(=O)O)C2)cc1Br
InChIInChI=1S/C15H17BrFNO4/c1-22-12-4-2-10(8-11(12)16)3-5-13(19)18-7-6-15(17,9-18)14(20)21/h2,4,8H,3,5-7,9H2,1H3,(H,20,21)
InChIKeyYOURIPOOVXMLAZ-UHFFFAOYSA-N
MW374.21 g/mol
LogP2.42
Rot. Bonds5

About 1-[3-(3-bromo-4-methoxyphenyl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid

1-[3-(3-bromo-4-methoxyphenyl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 119259401) has the molecular formula C15H17BrFNO4 and a molecular weight of 374.21 g/mol. Its IUPAC name is 1-[3-(3-bromo-4-methoxyphenyl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(3-bromo-4-methoxyphenyl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID119259401
Molecular FormulaC15H17BrFNO4
Molecular Weight374.21 g/mol
Exact Mass373.03
IUPAC Name1-[3-(3-bromo-4-methoxyphenyl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESCOc1ccc(CCC(=O)N2CCC(F)(C(=O)O)C2)cc1Br
InChIInChI=1S/C15H17BrFNO4/c1-22-12-4-2-10(8-11(12)16)3-5-13(19)18-7-6-15(17,9-18)14(20)21/h2,4,8H,3,5-7,9H2,1H3,(H,20,21)
InChIKeyYOURIPOOVXMLAZ-UHFFFAOYSA-N
XLogP2.42
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.21
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3S)-3-fluoro-1-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoyl]pyrrolidine-3-carboxylate
CID 95784977
8-[3-(3-bromo-4-methoxyphenyl)propanoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 166330446
1-[3-(3-fluoro-4-methoxyphenyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256889
4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazine-2,6-dione
CID 66084113
3-(3-bromo-4-methoxyphenyl)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43417277
1-[4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazin-1-yl]-4-methylpentan-1-one
CID 55921996
1-[3-(4-ethylsulfonylphenyl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 120529820
3-(3-bromo-4-methoxyphenyl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one
CID 55574208
(2S)-1-[3-(3-bromo-4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 61137844
3-(3-bromo-4-methoxyphenyl)-1-(3-methylsulfonylpyrrolidin-1-yl)propan-1-one
CID 90586893
3-[(3R)-1-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperidin-3-yl]propanoic acid
CID 124686233
3-(3-bromo-4-methoxyphenyl)-1-[2-(hydroxymethyl)morpholin-4-yl]propan-1-one
CID 81196735

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-bromo-4-methoxyphenyl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[3-(3-bromo-4-methoxyphenyl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid (CID 119259401) is 1-[3-(3-bromo-4-methoxyphenyl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(3-bromo-4-methoxyphenyl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(3-bromo-4-methoxyphenyl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid is COc1ccc(CCC(=O)N2CCC(F)(C(=O)O)C2)cc1Br.
What is the InChIKey of 1-[3-(3-bromo-4-methoxyphenyl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is YOURIPOOVXMLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFNO4/c1-22-12-4-2-10(8-11(12)16)3-5-13(19)18-7-6-15(17,9-18)14(20)21/h2,4,8H,3,5-7,9H2,1H3,(H,20,21).
What are the key properties of 1-[3-(3-bromo-4-methoxyphenyl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid?
1-[3-(3-bromo-4-methoxyphenyl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 374.21 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-bromo-4-methoxyphenyl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119259401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).