1-[1-(2-bromophenyl)propyl]pyrrolidine-2-carboxylic acid

C14H18BrNO2 — CID 4652875

IUPAC1-[1-(2-bromophenyl)propyl]pyrrolidine-2-carboxylic acid
SMILESCCC(c1ccccc1Br)N1CCCC1C(=O)O
InChIInChI=1S/C14H18BrNO2/c1-2-12(10-6-3-4-7-11(10)15)16-9-5-8-13(16)14(17)18/h3-4,6-7,12-13H,2,5,8-9H2,1H3,(H,17,18)
InChIKeyXAWFAOAOLUASJI-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.45
Rot. Bonds4

About 1-[1-(2-bromophenyl)propyl]pyrrolidine-2-carboxylic acid

1-[1-(2-bromophenyl)propyl]pyrrolidine-2-carboxylic acid (PubChem CID 4652875) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 1-[1-(2-bromophenyl)propyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2-bromophenyl)propyl]pyrrolidine-2-carboxylic acid
PubChem CID4652875
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name1-[1-(2-bromophenyl)propyl]pyrrolidine-2-carboxylic acid
SMILESCCC(c1ccccc1Br)N1CCCC1C(=O)O
InChIInChI=1S/C14H18BrNO2/c1-2-12(10-6-3-4-7-11(10)15)16-9-5-8-13(16)14(17)18/h3-4,6-7,12-13H,2,5,8-9H2,1H3,(H,17,18)
InChIKeyXAWFAOAOLUASJI-UHFFFAOYSA-N
XLogP3.45
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(2-fluorophenyl)propyl]azepane-2-carboxylic acid
CID 115997267
1-[1-(5-bromo-2-ethoxyphenyl)propyl]pyrrolidine-2-carboxylic acid
CID 4308796
1-[1-(2,4-dimethylphenyl)propyl]pyrrolidine-2-carboxylic acid
CID 3658896
1-(1-thiophen-2-ylpropyl)pyrrolidine-2-carboxylic acid
CID 4038004
1-[1-(5-fluoro-2-methoxyphenyl)propyl]pyrrolidine-2-carboxylic acid
CID 4640859
1-[1-(5-chloro-2-methoxyphenyl)propyl]pyrrolidine-2-carboxylic acid
CID 3961449
1-[(2-bromophenyl)-(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 3263120
1-[(2-bromophenyl)-(3,4-diethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4579342
1-[(2-bromophenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid
CID 3481249
1-[(2-bromophenyl)-naphthalen-2-ylmethyl]pyrrolidine-2-carboxylic acid
CID 4216050
1-[(2-bromophenyl)-(3-ethoxy-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5031430
1-[1-(2,5-dimethoxyphenyl)propyl]piperidine-2-carboxylic acid
CID 4559409

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bromophenyl)propyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[1-(2-bromophenyl)propyl]pyrrolidine-2-carboxylic acid (CID 4652875) is 1-[1-(2-bromophenyl)propyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[1-(2-bromophenyl)propyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[1-(2-bromophenyl)propyl]pyrrolidine-2-carboxylic acid is CCC(c1ccccc1Br)N1CCCC1C(=O)O.
What is the InChIKey of 1-[1-(2-bromophenyl)propyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XAWFAOAOLUASJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-2-12(10-6-3-4-7-11(10)15)16-9-5-8-13(16)14(17)18/h3-4,6-7,12-13H,2,5,8-9H2,1H3,(H,17,18).
What are the key properties of 1-[1-(2-bromophenyl)propyl]pyrrolidine-2-carboxylic acid?
1-[1-(2-bromophenyl)propyl]pyrrolidine-2-carboxylic acid has a molecular weight of 312.21 g/mol, XLogP of 3.45, 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)propyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 4652875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).