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

C13H16BrNO2 — CID 63147916

IUPAC1-[(2-bromophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(Cc2ccccc2Br)C1
InChIInChI=1S/C13H16BrNO2/c1-13(12(16)17)6-7-15(9-13)8-10-4-2-3-5-11(10)14/h2-5H,6-9H2,1H3,(H,16,17)
InChIKeyORJAKNVCYPIJHX-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.75
Rot. Bonds3

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

1-[(2-bromophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 63147916) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID63147916
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name1-[(2-bromophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(Cc2ccccc2Br)C1
InChIInChI=1S/C13H16BrNO2/c1-13(12(16)17)6-7-15(9-13)8-10-4-2-3-5-11(10)14/h2-5H,6-9H2,1H3,(H,16,17)
InChIKeyORJAKNVCYPIJHX-UHFFFAOYSA-N
XLogP2.75
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 ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 65323230
(3S)-1-[2-(2-bromophenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124698081
1-[(2-fluorophenyl)methyl]-3-methylpiperidine-3-carboxylic acid
CID 63137295
1-[(4,5-dibromothiophen-2-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 102845070
1-[(2-cyanophenyl)methyl]-3-methylpiperidine-3-carboxylic acid
CID 63136876
1-[(2-fluoro-3-nitrophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 107350125
1-[[2-(aminomethyl)phenyl]methyl]-3-methylpyrrolidine-3-carboxamide
CID 114081807
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(1-methylcyclohexyl)methanone
CID 71179671
3-methyl-1-[(6-methyl-2-pyridinyl)methyl]pyrrolidine-3-carboxylic acid
CID 79261129
1-[(2-chloro-6-hydroxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 113277181
1-[[5-(2-chlorophenyl)furan-2-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122046247
1-[(2-bromo-4,6-dimethoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122046096

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2-bromophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid (CID 63147916) is 1-[(2-bromophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(Cc2ccccc2Br)C1.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is ORJAKNVCYPIJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-13(12(16)17)6-7-15(9-13)8-10-4-2-3-5-11(10)14/h2-5H,6-9H2,1H3,(H,16,17).
What are the key properties of 1-[(2-bromophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[(2-bromophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 298.18 g/mol, XLogP of 2.75, 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]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63147916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).