1-[2-(4-bromophenoxy)ethyl]-3-propylpyrrolidine-3-carboxylic acid

C16H22BrNO3 — CID 63152611

IUPAC1-[2-(4-bromophenoxy)ethyl]-3-propylpyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(CCOc2ccc(Br)cc2)C1
InChIInChI=1S/C16H22BrNO3/c1-2-7-16(15(19)20)8-9-18(12-16)10-11-21-14-5-3-13(17)4-6-14/h3-6H,2,7-12H2,1H3,(H,19,20)
InChIKeyNVQZNTPCLPDGPL-UHFFFAOYSA-N
MW356.26 g/mol
LogP3.40
Rot. Bonds7

About 1-[2-(4-bromophenoxy)ethyl]-3-propylpyrrolidine-3-carboxylic acid

1-[2-(4-bromophenoxy)ethyl]-3-propylpyrrolidine-3-carboxylic acid (PubChem CID 63152611) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is 1-[2-(4-bromophenoxy)ethyl]-3-propylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-bromophenoxy)ethyl]-3-propylpyrrolidine-3-carboxylic acid
PubChem CID63152611
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC Name1-[2-(4-bromophenoxy)ethyl]-3-propylpyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(CCOc2ccc(Br)cc2)C1
InChIInChI=1S/C16H22BrNO3/c1-2-7-16(15(19)20)8-9-18(12-16)10-11-21-14-5-3-13(17)4-6-14/h3-6H,2,7-12H2,1H3,(H,19,20)
InChIKeyNVQZNTPCLPDGPL-UHFFFAOYSA-N
XLogP3.40
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethyl-1-[2-(4-fluorophenoxy)ethyl]pyrrolidine-3-carboxylic acid
CID 63148518
1-[2-(2-methylphenoxy)ethyl]-3-propylpyrrolidine-3-carboxylic acid
CID 63148363
1-[2-(2-fluorophenoxy)ethyl]-3-propylpyrrolidine-3-carboxylic acid
CID 63152563
1-(3-methoxypropyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63152515
1-[3-(2-methoxyethoxy)propyl]-3-propylpyrrolidine-3-carboxylic acid
CID 103410884
3-amino-1-[2-(4-ethoxyphenoxy)ethyl]pyrrolidine-3-carboxylic acid
CID 107324984
1-[(2-methylpyrazol-3-yl)methyl]-3-propylpyrrolidine-3-carboxylic acid
CID 65068464
2-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]acetic acid
CID 43521824
1-(3-phenylbutyl)-3-propylpyrrolidine-3-carboxylic acid
CID 65068754
1-(3-phenylprop-2-ynyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63148622
1-[(3-bromothiophen-2-yl)methyl]-3-propylpyrrolidine-3-carboxylic acid
CID 63148670
1-[2-(4-bromophenoxy)ethyl]-4-ethylpiperazine
CID 60644690

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenoxy)ethyl]-3-propylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(4-bromophenoxy)ethyl]-3-propylpyrrolidine-3-carboxylic acid (CID 63152611) is 1-[2-(4-bromophenoxy)ethyl]-3-propylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(4-bromophenoxy)ethyl]-3-propylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(4-bromophenoxy)ethyl]-3-propylpyrrolidine-3-carboxylic acid is CCCC1(C(=O)O)CCN(CCOc2ccc(Br)cc2)C1.
What is the InChIKey of 1-[2-(4-bromophenoxy)ethyl]-3-propylpyrrolidine-3-carboxylic acid?
The InChIKey is NVQZNTPCLPDGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO3/c1-2-7-16(15(19)20)8-9-18(12-16)10-11-21-14-5-3-13(17)4-6-14/h3-6H,2,7-12H2,1H3,(H,19,20).
What are the key properties of 1-[2-(4-bromophenoxy)ethyl]-3-propylpyrrolidine-3-carboxylic acid?
1-[2-(4-bromophenoxy)ethyl]-3-propylpyrrolidine-3-carboxylic acid has a molecular weight of 356.26 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenoxy)ethyl]-3-propylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63152611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).