1-[1-(4-bromo-2-fluorophenyl)ethyl]pyrrolidine-3-carboxylic acid

C13H15BrFNO2 — CID 82974099

IUPAC1-[1-(4-bromo-2-fluorophenyl)ethyl]pyrrolidine-3-carboxylic acid
SMILESCC(c1ccc(Br)cc1F)N1CCC(C(=O)O)C1
InChIInChI=1S/C13H15BrFNO2/c1-8(11-3-2-10(14)6-12(11)15)16-5-4-9(7-16)13(17)18/h2-3,6,8-9H,4-5,7H2,1H3,(H,17,18)
InChIKeyWYOCBUPQYIMJIH-UHFFFAOYSA-N
MW316.17 g/mol
LogP3.06
Rot. Bonds3

About 1-[1-(4-bromo-2-fluorophenyl)ethyl]pyrrolidine-3-carboxylic acid

1-[1-(4-bromo-2-fluorophenyl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 82974099) has the molecular formula C13H15BrFNO2 and a molecular weight of 316.17 g/mol. Its IUPAC name is 1-[1-(4-bromo-2-fluorophenyl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(4-bromo-2-fluorophenyl)ethyl]pyrrolidine-3-carboxylic acid
PubChem CID82974099
Molecular FormulaC13H15BrFNO2
Molecular Weight316.17 g/mol
Exact Mass315.03
IUPAC Name1-[1-(4-bromo-2-fluorophenyl)ethyl]pyrrolidine-3-carboxylic acid
SMILESCC(c1ccc(Br)cc1F)N1CCC(C(=O)O)C1
InChIInChI=1S/C13H15BrFNO2/c1-8(11-3-2-10(14)6-12(11)15)16-5-4-9(7-16)13(17)18/h2-3,6,8-9H,4-5,7H2,1H3,(H,17,18)
InChIKeyWYOCBUPQYIMJIH-UHFFFAOYSA-N
XLogP3.06
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.17
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(4-bromo-2-fluorophenyl)ethyl]azetidine-3-carboxylic acid
CID 82973600
1-[1-(2,4-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904479
1-[1-(2-fluorophenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65066425
1-[1-(4-bromo-2-fluorophenyl)ethyl]-2-methylpiperidine-4-carboxylic acid
CID 106745400
(3S)-1-[(1R)-1-(2,5-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 124512163
1-[1-(2,4-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65066170
(3R)-1-[(1S)-1-(3-fluorophenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 124677617
1-[1-[1-(4-bromo-2-fluorophenyl)ethyl]piperidin-3-yl]ethanamine
CID 82970687
(3R)-1-[(1S)-1-(4-chlorophenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 124677629
(3S)-1-(4-bromo-2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 94917320
1-[1-(2-fluorophenyl)ethyl]azetidine-3-carboxylic acid
CID 65072000
1-[1-[2-(difluoromethoxy)phenyl]ethyl]pyrrolidine-3-carboxylic acid
CID 65066569

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromo-2-fluorophenyl)ethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(4-bromo-2-fluorophenyl)ethyl]pyrrolidine-3-carboxylic acid (CID 82974099) is 1-[1-(4-bromo-2-fluorophenyl)ethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(4-bromo-2-fluorophenyl)ethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(4-bromo-2-fluorophenyl)ethyl]pyrrolidine-3-carboxylic acid is CC(c1ccc(Br)cc1F)N1CCC(C(=O)O)C1.
What is the InChIKey of 1-[1-(4-bromo-2-fluorophenyl)ethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is WYOCBUPQYIMJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO2/c1-8(11-3-2-10(14)6-12(11)15)16-5-4-9(7-16)13(17)18/h2-3,6,8-9H,4-5,7H2,1H3,(H,17,18).
What are the key properties of 1-[1-(4-bromo-2-fluorophenyl)ethyl]pyrrolidine-3-carboxylic acid?
1-[1-(4-bromo-2-fluorophenyl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 316.17 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromo-2-fluorophenyl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 82974099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).