1-[(5-bromothiophen-2-yl)-(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid

C22H20BrNO3S — CID 3619762

IUPAC1-[(5-bromothiophen-2-yl)-(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(c1cccc(Oc2ccccc2)c1)c1ccc(Br)s1
InChIInChI=1S/C22H20BrNO3S/c23-20-12-11-19(28-20)21(24-13-5-10-18(24)22(25)26)15-6-4-9-17(14-15)27-16-7-2-1-3-8-16/h1-4,6-9,11-12,14,18,21H,5,10,13H2,(H,25,26)
InChIKeyMUKPATXEBMNKGU-UHFFFAOYSA-N
MW458.38 g/mol
LogP5.94
Rot. Bonds6

About 1-[(5-bromothiophen-2-yl)-(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid

1-[(5-bromothiophen-2-yl)-(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 3619762) has the molecular formula C22H20BrNO3S and a molecular weight of 458.38 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)-(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)-(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID3619762
Molecular FormulaC22H20BrNO3S
Molecular Weight458.38 g/mol
Exact Mass457.03
IUPAC Name1-[(5-bromothiophen-2-yl)-(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(c1cccc(Oc2ccccc2)c1)c1ccc(Br)s1
InChIInChI=1S/C22H20BrNO3S/c23-20-12-11-19(28-20)21(24-13-5-10-18(24)22(25)26)15-6-4-9-17(14-15)27-16-7-2-1-3-8-16/h1-4,6-9,11-12,14,18,21H,5,10,13H2,(H,25,26)
InChIKeyMUKPATXEBMNKGU-UHFFFAOYSA-N
XLogP5.94
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.38
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)-(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(5-bromothiophen-2-yl)-(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (CID 3619762) is 1-[(5-bromothiophen-2-yl)-(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)-(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)-(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(c1cccc(Oc2ccccc2)c1)c1ccc(Br)s1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)-(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is MUKPATXEBMNKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrNO3S/c23-20-12-11-19(28-20)21(24-13-5-10-18(24)22(25)26)15-6-4-9-17(14-15)27-16-7-2-1-3-8-16/h1-4,6-9,11-12,14,18,21H,5,10,13H2,(H,25,26).
What are the key properties of 1-[(5-bromothiophen-2-yl)-(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
1-[(5-bromothiophen-2-yl)-(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 458.38 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)-(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3619762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).