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

C23H22BrNO3S — CID 3442372

IUPAC1-[(5-bromothiophen-2-yl)-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(c1cccc(OCc2ccccc2)c1)c1ccc(Br)s1
InChIInChI=1S/C23H22BrNO3S/c24-21-12-11-20(29-21)22(25-13-5-10-19(25)23(26)27)17-8-4-9-18(14-17)28-15-16-6-2-1-3-7-16/h1-4,6-9,11-12,14,19,22H,5,10,13,15H2,(H,26,27)
InChIKeyMJSPUGARFWJVJL-UHFFFAOYSA-N
MW472.40 g/mol
LogP5.73
Rot. Bonds7

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

1-[(5-bromothiophen-2-yl)-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 3442372) has the molecular formula C23H22BrNO3S and a molecular weight of 472.40 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID3442372
Molecular FormulaC23H22BrNO3S
Molecular Weight472.40 g/mol
Exact Mass471.05
IUPAC Name1-[(5-bromothiophen-2-yl)-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(c1cccc(OCc2ccccc2)c1)c1ccc(Br)s1
InChIInChI=1S/C23H22BrNO3S/c24-21-12-11-20(29-21)22(25-13-5-10-19(25)23(26)27)17-8-4-9-18(14-17)28-15-16-6-2-1-3-7-16/h1-4,6-9,11-12,14,19,22H,5,10,13,15H2,(H,26,27)
InChIKeyMJSPUGARFWJVJL-UHFFFAOYSA-N
XLogP5.73
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.40
LogP ≤ 55.73
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-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(5-bromothiophen-2-yl)-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (CID 3442372) is 1-[(5-bromothiophen-2-yl)-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(c1cccc(OCc2ccccc2)c1)c1ccc(Br)s1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is MJSPUGARFWJVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrNO3S/c24-21-12-11-20(29-21)22(25-13-5-10-19(25)23(26)27)17-8-4-9-18(14-17)28-15-16-6-2-1-3-7-16/h1-4,6-9,11-12,14,19,22H,5,10,13,15H2,(H,26,27).
What are the key properties of 1-[(5-bromothiophen-2-yl)-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
1-[(5-bromothiophen-2-yl)-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 472.40 g/mol, XLogP of 5.73, 7 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-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3442372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).