1-[2-(2-bromo-4-chlorophenoxy)ethyl]-3-methylpyrrolidine-2-carboxylic acid

C14H17BrClNO3 — CID 102784523

IUPAC1-[2-(2-bromo-4-chlorophenoxy)ethyl]-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1CCN(CCOc2ccc(Cl)cc2Br)C1C(=O)O
InChIInChI=1S/C14H17BrClNO3/c1-9-4-5-17(13(9)14(18)19)6-7-20-12-3-2-10(16)8-11(12)15/h2-3,8-9,13H,4-7H2,1H3,(H,18,19)
InChIKeyIVMBUAKCFYCDKM-UHFFFAOYSA-N
MW362.65 g/mol
LogP3.28
Rot. Bonds5

About 1-[2-(2-bromo-4-chlorophenoxy)ethyl]-3-methylpyrrolidine-2-carboxylic acid

1-[2-(2-bromo-4-chlorophenoxy)ethyl]-3-methylpyrrolidine-2-carboxylic acid (PubChem CID 102784523) has the molecular formula C14H17BrClNO3 and a molecular weight of 362.65 g/mol. Its IUPAC name is 1-[2-(2-bromo-4-chlorophenoxy)ethyl]-3-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-bromo-4-chlorophenoxy)ethyl]-3-methylpyrrolidine-2-carboxylic acid
PubChem CID102784523
Molecular FormulaC14H17BrClNO3
Molecular Weight362.65 g/mol
Exact Mass361.01
IUPAC Name1-[2-(2-bromo-4-chlorophenoxy)ethyl]-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1CCN(CCOc2ccc(Cl)cc2Br)C1C(=O)O
InChIInChI=1S/C14H17BrClNO3/c1-9-4-5-17(13(9)14(18)19)6-7-20-12-3-2-10(16)8-11(12)15/h2-3,8-9,13H,4-7H2,1H3,(H,18,19)
InChIKeyIVMBUAKCFYCDKM-UHFFFAOYSA-N
XLogP3.28
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.65
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2-chlorophenoxy)ethyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102785697
1-[2-(2-chlorophenoxy)ethyl]-3-methylpiperidine-2-carboxylic acid
CID 107072550
2-[1-[2-(2-bromo-4-chlorophenoxy)ethyl]azetidin-3-yl]propanoic acid
CID 116683883
1-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]-3-methylpiperidine;oxalic acid
CID 2935988
1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102784330
2-(2-bromo-4-chlorophenoxy)-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 112786449
1-[2-(2-bromo-4-chlorophenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 43092076
1-[2-(2-bromo-4-chlorophenoxy)ethyl]-4-ethylpiperazine
CID 973313
1-[2-(2-bromo-4-chlorophenoxy)ethyl]piperidine
CID 803399
2-(2-bromo-4-chlorophenoxy)-1-[4-[2-(2-bromo-4-chlorophenoxy)acetyl]piperazin-1-yl]ethanone
CID 5229734
1-[2-(2-bromo-4-chlorophenoxy)ethyl]pyrrolidin-3-amine;hydrochloride
CID 119917465
(3R)-1-[2-(2-bromo-4-chlorophenoxy)ethyl]pyrrolidin-3-amine;hydrochloride
CID 119905237

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromo-4-chlorophenoxy)ethyl]-3-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-(2-bromo-4-chlorophenoxy)ethyl]-3-methylpyrrolidine-2-carboxylic acid (CID 102784523) is 1-[2-(2-bromo-4-chlorophenoxy)ethyl]-3-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(2-bromo-4-chlorophenoxy)ethyl]-3-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(2-bromo-4-chlorophenoxy)ethyl]-3-methylpyrrolidine-2-carboxylic acid is CC1CCN(CCOc2ccc(Cl)cc2Br)C1C(=O)O.
What is the InChIKey of 1-[2-(2-bromo-4-chlorophenoxy)ethyl]-3-methylpyrrolidine-2-carboxylic acid?
The InChIKey is IVMBUAKCFYCDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClNO3/c1-9-4-5-17(13(9)14(18)19)6-7-20-12-3-2-10(16)8-11(12)15/h2-3,8-9,13H,4-7H2,1H3,(H,18,19).
What are the key properties of 1-[2-(2-bromo-4-chlorophenoxy)ethyl]-3-methylpyrrolidine-2-carboxylic acid?
1-[2-(2-bromo-4-chlorophenoxy)ethyl]-3-methylpyrrolidine-2-carboxylic acid has a molecular weight of 362.65 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromo-4-chlorophenoxy)ethyl]-3-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102784523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).