1-[1-(2-bromophenyl)ethyl]-3-ethylpyrrolidine-3-carboxylic acid

C15H20BrNO2 — CID 65063744

IUPAC1-[1-(2-bromophenyl)ethyl]-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(C)c2ccccc2Br)C1
InChIInChI=1S/C15H20BrNO2/c1-3-15(14(18)19)8-9-17(10-15)11(2)12-6-4-5-7-13(12)16/h4-7,11H,3,8-10H2,1-2H3,(H,18,19)
InChIKeySETWJEQSUOIXHB-UHFFFAOYSA-N
MW326.23 g/mol
LogP3.70
Rot. Bonds4

About 1-[1-(2-bromophenyl)ethyl]-3-ethylpyrrolidine-3-carboxylic acid

1-[1-(2-bromophenyl)ethyl]-3-ethylpyrrolidine-3-carboxylic acid (PubChem CID 65063744) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is 1-[1-(2-bromophenyl)ethyl]-3-ethylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2-bromophenyl)ethyl]-3-ethylpyrrolidine-3-carboxylic acid
PubChem CID65063744
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name1-[1-(2-bromophenyl)ethyl]-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(C)c2ccccc2Br)C1
InChIInChI=1S/C15H20BrNO2/c1-3-15(14(18)19)8-9-17(10-15)11(2)12-6-4-5-7-13(12)16/h4-7,11H,3,8-10H2,1-2H3,(H,18,19)
InChIKeySETWJEQSUOIXHB-UHFFFAOYSA-N
XLogP3.70
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(2-bromophenyl)ethyl]-3-ethylpiperidine-3-carboxylic acid
CID 65068446
1-[1-(2-bromophenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid
CID 65064070
1-[1-(3-bromophenyl)ethyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 65064418
1-[1-(2-bromophenyl)ethyl]-4-methylpiperidine-4-carboxylic acid
CID 65064952
3-ethyl-1-[1-(4-fluorophenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65064332
3-ethyl-1-[1-(5-methylfuran-2-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 65064379
3-ethyl-1-[1-(4-methylsulfanylphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65063989
1-[1-(4-bromo-2-chlorophenyl)ethyl]-3-ethylpiperidine-3-carboxylic acid
CID 82778233
1-[1-(2-bromophenyl)ethyl]-2-methylpyrrolidine-2-carboxylic acid
CID 65071123
1-[1-(2,4-dichlorophenyl)ethyl]-3-ethylpiperidine-3-carboxylic acid
CID 65068924
1-[1-(2,5-difluorophenyl)ethyl]-3-ethylpiperidine-3-carboxylic acid
CID 65068630
3-ethyl-1-[1-(4-hydroxyphenyl)propan-2-yl]pyrrolidine-3-carboxylic acid
CID 115496197

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bromophenyl)ethyl]-3-ethylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(2-bromophenyl)ethyl]-3-ethylpyrrolidine-3-carboxylic acid (CID 65063744) is 1-[1-(2-bromophenyl)ethyl]-3-ethylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(2-bromophenyl)ethyl]-3-ethylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(2-bromophenyl)ethyl]-3-ethylpyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(C(C)c2ccccc2Br)C1.
What is the InChIKey of 1-[1-(2-bromophenyl)ethyl]-3-ethylpyrrolidine-3-carboxylic acid?
The InChIKey is SETWJEQSUOIXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-3-15(14(18)19)8-9-17(10-15)11(2)12-6-4-5-7-13(12)16/h4-7,11H,3,8-10H2,1-2H3,(H,18,19).
What are the key properties of 1-[1-(2-bromophenyl)ethyl]-3-ethylpyrrolidine-3-carboxylic acid?
1-[1-(2-bromophenyl)ethyl]-3-ethylpyrrolidine-3-carboxylic acid has a molecular weight of 326.23 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-bromophenyl)ethyl]-3-ethylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 65063744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).