1-[(2-bromophenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid

C13H16BrNO2 — CID 79371953

IUPAC1-[(2-bromophenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1Cc1ccccc1Br
InChIInChI=1S/C13H16BrNO2/c1-9-11(13(16)17)6-7-15(9)8-10-4-2-3-5-12(10)14/h2-5,9,11H,6-8H2,1H3,(H,16,17)
InChIKeyKRWMWFUSAGQZIS-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.74
Rot. Bonds3

About 1-[(2-bromophenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid

1-[(2-bromophenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid (PubChem CID 79371953) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid
PubChem CID79371953
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name1-[(2-bromophenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1Cc1ccccc1Br
InChIInChI=1S/C13H16BrNO2/c1-9-11(13(16)17)6-7-15(9)8-10-4-2-3-5-12(10)14/h2-5,9,11H,6-8H2,1H3,(H,16,17)
InChIKeyKRWMWFUSAGQZIS-UHFFFAOYSA-N
XLogP2.74
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-1-[(2-methylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 79371567
1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79370444
1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79372329
(2R,3R)-1-[(2-chlorophenyl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124676
(2R)-1-[(2-bromophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 170899024
(2R,3R)-1-[(2-bromo-5-fluorophenyl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124891
1-[(2-fluoro-3-methoxyphenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid
CID 104792772
(2R,3S)-1-(furan-2-ylmethyl)-2-methylpyrrolidine-3-carboxylic acid
CID 96615458
1-[(5-chloro-2-fluorophenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid
CID 114867000
(2R,3R)-1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid
CID 122125062
1-[(2-hydroxynaphthalen-1-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79376597
1-[(2-methoxy-5-methylphenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79372147

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2-bromophenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid (CID 79371953) is 1-[(2-bromophenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid is CC1C(C(=O)O)CCN1Cc1ccccc1Br.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid?
The InChIKey is KRWMWFUSAGQZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-9-11(13(16)17)6-7-15(9)8-10-4-2-3-5-12(10)14/h2-5,9,11H,6-8H2,1H3,(H,16,17).
What are the key properties of 1-[(2-bromophenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid?
1-[(2-bromophenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid has a molecular weight of 298.18 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79371953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).