1-[[4-(3-bromophenoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid

C18H18BrNO3 — CID 122036328

IUPAC1-[[4-(3-bromophenoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(Cc2ccc(Oc3cccc(Br)c3)cc2)C1
InChIInChI=1S/C18H18BrNO3/c19-15-2-1-3-17(10-15)23-16-6-4-13(5-7-16)11-20-9-8-14(12-20)18(21)22/h1-7,10,14H,8-9,11-12H2,(H,21,22)
InChIKeyFQTSUGWWUFLURQ-UHFFFAOYSA-N
MW376.25 g/mol
LogP4.15
Rot. Bonds5

About 1-[[4-(3-bromophenoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid

1-[[4-(3-bromophenoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 122036328) has the molecular formula C18H18BrNO3 and a molecular weight of 376.25 g/mol. Its IUPAC name is 1-[[4-(3-bromophenoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(3-bromophenoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID122036328
Molecular FormulaC18H18BrNO3
Molecular Weight376.25 g/mol
Exact Mass375.05
IUPAC Name1-[[4-(3-bromophenoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(Cc2ccc(Oc3cccc(Br)c3)cc2)C1
InChIInChI=1S/C18H18BrNO3/c19-15-2-1-3-17(10-15)23-16-6-4-13(5-7-16)11-20-9-8-14(12-20)18(21)22/h1-7,10,14H,8-9,11-12H2,(H,21,22)
InChIKeyFQTSUGWWUFLURQ-UHFFFAOYSA-N
XLogP4.15
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-phenoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3912866
1-[(3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 65066222
1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 51063843
(3S)-1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 28875744
1-[2-(3-bromophenoxy)ethyl]piperidine-3-carboxylic acid
CID 43440742
(3S)-1-[(4-bromo-3-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 124596596
1-[2-(3-bromophenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 63031622
1-[(6-ethylnaphthalen-2-yl)methyl]pyrrolidine-3-carboxylic acid
CID 144687726
N-[[4-(difluoromethoxy)phenyl]methyl]-1-[(3-phenoxyphenyl)methyl]pyrrolidine-3-carboxamide
CID 118348909
1-[(3-phenoxyphenyl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamide
CID 118390520
1-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 122036320
1-[(4-cyanophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 55149332

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3-bromophenoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[4-(3-bromophenoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid (CID 122036328) is 1-[[4-(3-bromophenoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-(3-bromophenoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-(3-bromophenoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(Cc2ccc(Oc3cccc(Br)c3)cc2)C1.
What is the InChIKey of 1-[[4-(3-bromophenoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is FQTSUGWWUFLURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO3/c19-15-2-1-3-17(10-15)23-16-6-4-13(5-7-16)11-20-9-8-14(12-20)18(21)22/h1-7,10,14H,8-9,11-12H2,(H,21,22).
What are the key properties of 1-[[4-(3-bromophenoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid?
1-[[4-(3-bromophenoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 376.25 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3-bromophenoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122036328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).