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

C14H18BrNO2 — CID 65064070

IUPAC1-[1-(2-bromophenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC(c1ccccc1Br)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C14H18BrNO2/c1-10(11-5-3-4-6-12(11)15)16-8-7-14(2,9-16)13(17)18/h3-6,10H,7-9H2,1-2H3,(H,17,18)
InChIKeyDYIWVWNVPRSDMD-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.31
Rot. Bonds3

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

1-[1-(2-bromophenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 65064070) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 1-[1-(2-bromophenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2-bromophenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID65064070
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name1-[1-(2-bromophenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC(c1ccccc1Br)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C14H18BrNO2/c1-10(11-5-3-4-6-12(11)15)16-8-7-14(2,9-16)13(17)18/h3-6,10H,7-9H2,1-2H3,(H,17,18)
InChIKeyDYIWVWNVPRSDMD-UHFFFAOYSA-N
XLogP3.31
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(2-bromophenyl)ethyl]-4-methylpiperidine-4-carboxylic acid
CID 65064952
3-methyl-1-[1-(2-methylphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65063976
1-[1-(2-bromophenyl)ethyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 65063744
1-[1-(2-ethoxyphenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid
CID 65064270
1-[1-(2-fluorophenyl)ethyl]-3-methylpiperidine-3-carboxylic acid
CID 65068532
1-[1-(2-bromophenyl)ethyl]-3-ethylpiperidine-3-carboxylic acid
CID 65068446
3-methyl-1-[1-(4-propan-2-ylphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65064030
1-[1-(2-bromophenyl)ethyl]-2-methylpyrrolidine-2-carboxylic acid
CID 65071123
3-methyl-1-[1-(4-methylsulfanylphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65064359
1-[1-(4-ethoxyphenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid
CID 65064258
1-[1-(4-bromo-2-fluorophenyl)ethyl]-3-methylpiperidine-3-carboxylic acid
CID 82973699
1-[1-(5-chlorothiophen-2-yl)ethyl]-3-methylpyrrolidine-3-carboxylic acid
CID 65064411

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bromophenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(2-bromophenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid (CID 65064070) is 1-[1-(2-bromophenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(2-bromophenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(2-bromophenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid is CC(c1ccccc1Br)N1CCC(C)(C(=O)O)C1.
What is the InChIKey of 1-[1-(2-bromophenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is DYIWVWNVPRSDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-10(11-5-3-4-6-12(11)15)16-8-7-14(2,9-16)13(17)18/h3-6,10H,7-9H2,1-2H3,(H,17,18).
What are the key properties of 1-[1-(2-bromophenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[1-(2-bromophenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 312.21 g/mol, XLogP of 3.31, 3 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-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 65064070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).