1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid

C13H16BrNO3 — CID 65323136

IUPAC1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
SMILESCOc1ccc(Br)c(CN2CCC(C(=O)O)C2)c1
InChIInChI=1S/C13H16BrNO3/c1-18-11-2-3-12(14)10(6-11)8-15-5-4-9(7-15)13(16)17/h2-3,6,9H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyZSSBGUMGBQMJLU-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.36
Rot. Bonds4

About 1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid

1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 65323136) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID65323136
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
SMILESCOc1ccc(Br)c(CN2CCC(C(=O)O)C2)c1
InChIInChI=1S/C13H16BrNO3/c1-18-11-2-3-12(14)10(6-11)8-15-5-4-9(7-15)13(16)17/h2-3,6,9H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyZSSBGUMGBQMJLU-UHFFFAOYSA-N
XLogP2.36
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-3-amine
CID 115302526
(3S)-1-[(2-bromo-5-methoxyphenyl)methyl]-3-methoxypyrrolidine
CID 172647769
1-[(2-bromo-5-methoxyphenyl)methyl]-3-(bromomethyl)pyrrolidine
CID 80691864
2-[(2-bromo-5-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 65326747
1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpiperidine
CID 65326691
1-[(2-bromophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904726
3-(2-bromoethyl)-1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine
CID 114800372
3-[(2-bromo-5-methoxyphenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane
CID 115314259
3-[(2-bromo-5-methoxyphenyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
CID 79174330
2-[4-[(2-bromo-5-methoxyphenyl)methyl]morpholin-2-yl]acetic acid
CID 66433098
1-[(2-bromo-5-methoxyphenyl)methyl]-3-(bromomethyl)piperidine
CID 80679081
1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 65323230

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid (CID 65323136) is 1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid is COc1ccc(Br)c(CN2CCC(C(=O)O)C2)c1.
What is the InChIKey of 1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ZSSBGUMGBQMJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-18-11-2-3-12(14)10(6-11)8-15-5-4-9(7-15)13(16)17/h2-3,6,9H,4-5,7-8H2,1H3,(H,16,17).
What are the key properties of 1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid?
1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 314.18 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 65323136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).