1-(3-bromophenyl)-3-fluoropyrrolidine-3-carboxylic acid

C11H11BrFNO2 — CID 115052467

IUPAC1-(3-bromophenyl)-3-fluoropyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(F)CCN(c2cccc(Br)c2)C1
InChIInChI=1S/C11H11BrFNO2/c12-8-2-1-3-9(6-8)14-5-4-11(13,7-14)10(15)16/h1-3,6H,4-5,7H2,(H,15,16)
InChIKeyAMKXFJIYZDWPPJ-UHFFFAOYSA-N
MW288.12 g/mol
LogP2.45
Rot. Bonds2

About 1-(3-bromophenyl)-3-fluoropyrrolidine-3-carboxylic acid

1-(3-bromophenyl)-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 115052467) has the molecular formula C11H11BrFNO2 and a molecular weight of 288.12 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID115052467
Molecular FormulaC11H11BrFNO2
Molecular Weight288.12 g/mol
Exact Mass287.00
IUPAC Name1-(3-bromophenyl)-3-fluoropyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(F)CCN(c2cccc(Br)c2)C1
InChIInChI=1S/C11H11BrFNO2/c12-8-2-1-3-9(6-8)14-5-4-11(13,7-14)10(15)16/h1-3,6H,4-5,7H2,(H,15,16)
InChIKeyAMKXFJIYZDWPPJ-UHFFFAOYSA-N
XLogP2.45
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.12
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-Bromophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2912208
1-Phenylpyrrolidine-3-carboxylic acid
CID 51063832
1-(2-Fluorophenyl)pyrrolidine-3-carboxylic acid
CID 71076496
1-(4-Fluorophenyl)pyrrolidine-3-carboxylic acid
CID 51063835
1-(3-Bromophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2967780
1-(4-Bromophenyl)-2-oxo-3-pyrrolidinecarboxylic acid
CID 3598523
(3~{R})-1-phenylpyrrolidine-3-carboxylic acid
CID 28875696
1-(2-Bromophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 16228615
1-(2-Bromophenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 24275238
1-(3-Bromophenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 24275239
1-(3,4-Difluorophenyl)pyrrolidine-3-carboxylic acid
CID 22322819
(3R)-1-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 28875709

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-bromophenyl)-3-fluoropyrrolidine-3-carboxylic acid (CID 115052467) is 1-(3-bromophenyl)-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-bromophenyl)-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-bromophenyl)-3-fluoropyrrolidine-3-carboxylic acid is O=C(O)C1(F)CCN(c2cccc(Br)c2)C1.
What is the InChIKey of 1-(3-bromophenyl)-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is AMKXFJIYZDWPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFNO2/c12-8-2-1-3-9(6-8)14-5-4-11(13,7-14)10(15)16/h1-3,6H,4-5,7H2,(H,15,16).
What are the key properties of 1-(3-bromophenyl)-3-fluoropyrrolidine-3-carboxylic acid?
1-(3-bromophenyl)-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 288.12 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 115052467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).