1-[2-(4-bromo-3-fluorophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid

C14H15BrFNO4 — CID 120534443

IUPAC1-[2-(4-bromo-3-fluorophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)Cc2ccc(Br)c(F)c2)C1
InChIInChI=1S/C14H15BrFNO4/c1-21-9-6-12(14(19)20)17(7-9)13(18)5-8-2-3-10(15)11(16)4-8/h2-4,9,12H,5-7H2,1H3,(H,19,20)
InChIKeyYTXDMDCVXVPESA-UHFFFAOYSA-N
MW360.18 g/mol
LogP1.83
Rot. Bonds4

About 1-[2-(4-bromo-3-fluorophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid

1-[2-(4-bromo-3-fluorophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid (PubChem CID 120534443) has the molecular formula C14H15BrFNO4 and a molecular weight of 360.18 g/mol. Its IUPAC name is 1-[2-(4-bromo-3-fluorophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-bromo-3-fluorophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid
PubChem CID120534443
Molecular FormulaC14H15BrFNO4
Molecular Weight360.18 g/mol
Exact Mass359.02
IUPAC Name1-[2-(4-bromo-3-fluorophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)Cc2ccc(Br)c(F)c2)C1
InChIInChI=1S/C14H15BrFNO4/c1-21-9-6-12(14(19)20)17(7-9)13(18)5-8-2-3-10(15)11(16)4-8/h2-4,9,12H,5-7H2,1H3,(H,19,20)
InChIKeyYTXDMDCVXVPESA-UHFFFAOYSA-N
XLogP1.83
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.18
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromo-3-fluorophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-(4-bromo-3-fluorophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid (CID 120534443) is 1-[2-(4-bromo-3-fluorophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(4-bromo-3-fluorophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(4-bromo-3-fluorophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid is COC1CC(C(=O)O)N(C(=O)Cc2ccc(Br)c(F)c2)C1.
What is the InChIKey of 1-[2-(4-bromo-3-fluorophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid?
The InChIKey is YTXDMDCVXVPESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrFNO4/c1-21-9-6-12(14(19)20)17(7-9)13(18)5-8-2-3-10(15)11(16)4-8/h2-4,9,12H,5-7H2,1H3,(H,19,20).
What are the key properties of 1-[2-(4-bromo-3-fluorophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid?
1-[2-(4-bromo-3-fluorophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid has a molecular weight of 360.18 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromo-3-fluorophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 120534443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).