1-[2-(3-bromophenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid

C18H13BrN2O4 — CID 56772339

IUPAC1-[2-(3-bromophenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(c2ccc3nc(-c4cccc(Br)c4)oc3c2)C1
InChIInChI=1S/C18H13BrN2O4/c19-12-3-1-2-10(6-12)17-20-14-5-4-13(8-15(14)25-17)21-9-11(18(23)24)7-16(21)22/h1-6,8,11H,7,9H2,(H,23,24)
InChIKeyAVFPUHWTSWXZAL-UHFFFAOYSA-N
MW401.22 g/mol
LogP3.69
Rot. Bonds3

About 1-[2-(3-bromophenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid

1-[2-(3-bromophenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 56772339) has the molecular formula C18H13BrN2O4 and a molecular weight of 401.22 g/mol. Its IUPAC name is 1-[2-(3-bromophenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-bromophenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID56772339
Molecular FormulaC18H13BrN2O4
Molecular Weight401.22 g/mol
Exact Mass400.01
IUPAC Name1-[2-(3-bromophenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(c2ccc3nc(-c4cccc(Br)c4)oc3c2)C1
InChIInChI=1S/C18H13BrN2O4/c19-12-3-1-2-10(6-12)17-20-14-5-4-13(8-15(14)25-17)21-9-11(18(23)24)7-16(21)22/h1-6,8,11H,7,9H2,(H,23,24)
InChIKeyAVFPUHWTSWXZAL-UHFFFAOYSA-N
XLogP3.69
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.22
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(3-bromophenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid (CID 56772339) is 1-[2-(3-bromophenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(3-bromophenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(3-bromophenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid is O=C(O)C1CC(=O)N(c2ccc3nc(-c4cccc(Br)c4)oc3c2)C1.
What is the InChIKey of 1-[2-(3-bromophenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is AVFPUHWTSWXZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN2O4/c19-12-3-1-2-10(6-12)17-20-14-5-4-13(8-15(14)25-17)21-9-11(18(23)24)7-16(21)22/h1-6,8,11H,7,9H2,(H,23,24).
What are the key properties of 1-[2-(3-bromophenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid?
1-[2-(3-bromophenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 401.22 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromophenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 56772339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).