1-[1-(5-bromo-2-ethoxyphenyl)propyl]pyrrolidine-2-carboxylic acid

C16H22BrNO3 — CID 4308796

IUPAC1-[1-(5-bromo-2-ethoxyphenyl)propyl]pyrrolidine-2-carboxylic acid
SMILESCCOc1ccc(Br)cc1C(CC)N1CCCC1C(=O)O
InChIInChI=1S/C16H22BrNO3/c1-3-13(18-9-5-6-14(18)16(19)20)12-10-11(17)7-8-15(12)21-4-2/h7-8,10,13-14H,3-6,9H2,1-2H3,(H,19,20)
InChIKeyHFQMFLBCORTFHS-UHFFFAOYSA-N
MW356.26 g/mol
LogP3.85
Rot. Bonds6

About 1-[1-(5-bromo-2-ethoxyphenyl)propyl]pyrrolidine-2-carboxylic acid

1-[1-(5-bromo-2-ethoxyphenyl)propyl]pyrrolidine-2-carboxylic acid (PubChem CID 4308796) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is 1-[1-(5-bromo-2-ethoxyphenyl)propyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-(5-bromo-2-ethoxyphenyl)propyl]pyrrolidine-2-carboxylic acid
PubChem CID4308796
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC Name1-[1-(5-bromo-2-ethoxyphenyl)propyl]pyrrolidine-2-carboxylic acid
SMILESCCOc1ccc(Br)cc1C(CC)N1CCCC1C(=O)O
InChIInChI=1S/C16H22BrNO3/c1-3-13(18-9-5-6-14(18)16(19)20)12-10-11(17)7-8-15(12)21-4-2/h7-8,10,13-14H,3-6,9H2,1-2H3,(H,19,20)
InChIKeyHFQMFLBCORTFHS-UHFFFAOYSA-N
XLogP3.85
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-bromo-2-ethoxyphenyl)-(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3921062
1-[1-(5-bromo-2-ethoxyphenyl)-2-pyridin-2-ylethyl]piperidine-2-carboxylic acid
CID 4527178
1-[(5-bromo-2-ethoxyphenyl)-(4-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 3943198
1-[(5-bromo-2-ethoxyphenyl)-(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3535700
1-[(4-bromophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5180897
1-[1-(5-chloro-2-methoxyphenyl)propyl]pyrrolidine-2-carboxylic acid
CID 3961449
1-[1-(5-fluoro-2-methoxyphenyl)propyl]pyrrolidine-2-carboxylic acid
CID 4640859
1-[(5-bromo-2-ethoxyphenyl)-(3,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
CID 3253425
1-[(5-bromo-2-ethoxyphenyl)-(5-methyl-2-pyridinyl)methyl]piperidine-2-carboxylic acid
CID 3899161
1-[(5-bromo-2-ethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 4002773
1-[1-(2-bromophenyl)propyl]pyrrolidine-2-carboxylic acid
CID 4652875
1-[1-(2,5-dimethoxyphenyl)propyl]piperidine-2-carboxylic acid
CID 4559409

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-bromo-2-ethoxyphenyl)propyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[1-(5-bromo-2-ethoxyphenyl)propyl]pyrrolidine-2-carboxylic acid (CID 4308796) is 1-[1-(5-bromo-2-ethoxyphenyl)propyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[1-(5-bromo-2-ethoxyphenyl)propyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[1-(5-bromo-2-ethoxyphenyl)propyl]pyrrolidine-2-carboxylic acid is CCOc1ccc(Br)cc1C(CC)N1CCCC1C(=O)O.
What is the InChIKey of 1-[1-(5-bromo-2-ethoxyphenyl)propyl]pyrrolidine-2-carboxylic acid?
The InChIKey is HFQMFLBCORTFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO3/c1-3-13(18-9-5-6-14(18)16(19)20)12-10-11(17)7-8-15(12)21-4-2/h7-8,10,13-14H,3-6,9H2,1-2H3,(H,19,20).
What are the key properties of 1-[1-(5-bromo-2-ethoxyphenyl)propyl]pyrrolidine-2-carboxylic acid?
1-[1-(5-bromo-2-ethoxyphenyl)propyl]pyrrolidine-2-carboxylic acid has a molecular weight of 356.26 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-bromo-2-ethoxyphenyl)propyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 4308796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).