1-[(2-bromo-5-fluorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid

C13H15BrFNO2 — CID 102786063

IUPAC1-[(2-bromo-5-fluorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1CCN(Cc2cc(F)ccc2Br)C1C(=O)O
InChIInChI=1S/C13H15BrFNO2/c1-8-4-5-16(12(8)13(17)18)7-9-6-10(15)2-3-11(9)14/h2-3,6,8,12H,4-5,7H2,1H3,(H,17,18)
InChIKeyGDZJAPNXDKSTRD-UHFFFAOYSA-N
MW316.17 g/mol
LogP2.88
Rot. Bonds3

About 1-[(2-bromo-5-fluorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid

1-[(2-bromo-5-fluorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid (PubChem CID 102786063) has the molecular formula C13H15BrFNO2 and a molecular weight of 316.17 g/mol. Its IUPAC name is 1-[(2-bromo-5-fluorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-bromo-5-fluorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
PubChem CID102786063
Molecular FormulaC13H15BrFNO2
Molecular Weight316.17 g/mol
Exact Mass315.03
IUPAC Name1-[(2-bromo-5-fluorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1CCN(Cc2cc(F)ccc2Br)C1C(=O)O
InChIInChI=1S/C13H15BrFNO2/c1-8-4-5-16(12(8)13(17)18)7-9-6-10(15)2-3-11(9)14/h2-3,6,8,12H,4-5,7H2,1H3,(H,17,18)
InChIKeyGDZJAPNXDKSTRD-UHFFFAOYSA-N
XLogP2.88
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 ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,3R)-1-[(2-bromo-5-fluorophenyl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124891
1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102784330
1-[(6-fluoroquinolin-8-yl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102784462
(3S,4S)-1-[(2-bromo-5-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 114086279
1-[(2,4-dimethylphenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102786561
1-[(2-bromo-5-fluorophenyl)methyl]-3-methylpiperidin-4-ol
CID 114681427
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102785527
1-[(2,3-dichlorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102786558
1-[[2-(methoxymethyl)phenyl]methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102786893
1-[(2-fluoro-3-nitrophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 107350161
1-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102784677
1-[(3,4-dichlorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102784435

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-5-fluorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(2-bromo-5-fluorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid (CID 102786063) is 1-[(2-bromo-5-fluorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2-bromo-5-fluorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(2-bromo-5-fluorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid is CC1CCN(Cc2cc(F)ccc2Br)C1C(=O)O.
What is the InChIKey of 1-[(2-bromo-5-fluorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid?
The InChIKey is GDZJAPNXDKSTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO2/c1-8-4-5-16(12(8)13(17)18)7-9-6-10(15)2-3-11(9)14/h2-3,6,8,12H,4-5,7H2,1H3,(H,17,18).
What are the key properties of 1-[(2-bromo-5-fluorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid?
1-[(2-bromo-5-fluorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid has a molecular weight of 316.17 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-5-fluorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102786063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).