1-[2-(2-bromo-4-methylphenoxy)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid

C15H17BrFNO4 — CID 119258730

IUPAC1-[2-(2-bromo-4-methylphenoxy)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESCc1ccc(OC(C)C(=O)N2CCC(F)(C(=O)O)C2)c(Br)c1
InChIInChI=1S/C15H17BrFNO4/c1-9-3-4-12(11(16)7-9)22-10(2)13(19)18-6-5-15(17,8-18)14(20)21/h3-4,7,10H,5-6,8H2,1-2H3,(H,20,21)
InChIKeyNSSRZLJLOINVSE-UHFFFAOYSA-N
MW374.21 g/mol
LogP2.55
Rot. Bonds4

About 1-[2-(2-bromo-4-methylphenoxy)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid

1-[2-(2-bromo-4-methylphenoxy)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 119258730) has the molecular formula C15H17BrFNO4 and a molecular weight of 374.21 g/mol. Its IUPAC name is 1-[2-(2-bromo-4-methylphenoxy)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-bromo-4-methylphenoxy)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID119258730
Molecular FormulaC15H17BrFNO4
Molecular Weight374.21 g/mol
Exact Mass373.03
IUPAC Name1-[2-(2-bromo-4-methylphenoxy)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESCc1ccc(OC(C)C(=O)N2CCC(F)(C(=O)O)C2)c(Br)c1
InChIInChI=1S/C15H17BrFNO4/c1-9-3-4-12(11(16)7-9)22-10(2)13(19)18-6-5-15(17,8-18)14(20)21/h3-4,7,10H,5-6,8H2,1-2H3,(H,20,21)
InChIKeyNSSRZLJLOINVSE-UHFFFAOYSA-N
XLogP2.55
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.21
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2,4-dichlorophenoxy)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258259
1-[2-(2-chloro-4-fluorophenoxy)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119259294
1-(4-benzoyl-1,4-diazepan-1-yl)-2-(2-bromo-4-methylphenoxy)propan-1-one
CID 78898422
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2-bromo-4-methylphenoxy)propan-1-one;hydrochloride
CID 122148474
4-[2-(2-bromo-4-methylphenoxy)propanoyl]morpholine-2-carboxylic acid
CID 119239305
(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-bromo-4-methylphenoxy)propan-1-one
CID 51545756
(3R)-1-[(2S)-2-(2-bromophenoxy)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124696026
2-(2-bromo-4-methylphenoxy)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one
CID 55981641
1-[2-(2,5-dimethylphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119259141
3-fluoro-1-[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]pyrrolidine-3-carboxylic acid
CID 119258876
4-hydroxy-1-[2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]piperidine-4-carboxylic acid
CID 119250789
1-(azepan-1-yl)-2-(2-bromo-4-fluorophenoxy)propan-1-one
CID 43086571

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromo-4-methylphenoxy)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(2-bromo-4-methylphenoxy)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid (CID 119258730) is 1-[2-(2-bromo-4-methylphenoxy)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2-bromo-4-methylphenoxy)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(2-bromo-4-methylphenoxy)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid is Cc1ccc(OC(C)C(=O)N2CCC(F)(C(=O)O)C2)c(Br)c1.
What is the InChIKey of 1-[2-(2-bromo-4-methylphenoxy)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is NSSRZLJLOINVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFNO4/c1-9-3-4-12(11(16)7-9)22-10(2)13(19)18-6-5-15(17,8-18)14(20)21/h3-4,7,10H,5-6,8H2,1-2H3,(H,20,21).
What are the key properties of 1-[2-(2-bromo-4-methylphenoxy)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid?
1-[2-(2-bromo-4-methylphenoxy)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 374.21 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromo-4-methylphenoxy)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119258730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).