4-(3-bromophenyl)pyrrolidine-1,3-dicarboxylic acid

C12H12BrNO4 — CID 66655297

IUPAC4-(3-bromophenyl)pyrrolidine-1,3-dicarboxylic acid
SMILESO=C(O)C1CN(C(=O)O)CC1c1cccc(Br)c1
InChIInChI=1S/C12H12BrNO4/c13-8-3-1-2-7(4-8)9-5-14(12(17)18)6-10(9)11(15)16/h1-4,9-10H,5-6H2,(H,15,16)(H,17,18)
InChIKeyDEZGIONUEPPDLD-UHFFFAOYSA-N
MW314.13 g/mol
LogP2.23
Rot. Bonds2

About 4-(3-bromophenyl)pyrrolidine-1,3-dicarboxylic acid

4-(3-bromophenyl)pyrrolidine-1,3-dicarboxylic acid (PubChem CID 66655297) has the molecular formula C12H12BrNO4 and a molecular weight of 314.13 g/mol. Its IUPAC name is 4-(3-bromophenyl)pyrrolidine-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-(3-bromophenyl)pyrrolidine-1,3-dicarboxylic acid
PubChem CID66655297
Molecular FormulaC12H12BrNO4
Molecular Weight314.13 g/mol
Exact Mass312.99
IUPAC Name4-(3-bromophenyl)pyrrolidine-1,3-dicarboxylic acid
SMILESO=C(O)C1CN(C(=O)O)CC1c1cccc(Br)c1
InChIInChI=1S/C12H12BrNO4/c13-8-3-1-2-7(4-8)9-5-14(12(17)18)6-10(9)11(15)16/h1-4,9-10H,5-6H2,(H,15,16)(H,17,18)
InChIKeyDEZGIONUEPPDLD-UHFFFAOYSA-N
XLogP2.23
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.13
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)pyrrolidine-1,3-dicarboxylic acid?
The IUPAC name of 4-(3-bromophenyl)pyrrolidine-1,3-dicarboxylic acid (CID 66655297) is 4-(3-bromophenyl)pyrrolidine-1,3-dicarboxylic acid.
What is the SMILES notation for 4-(3-bromophenyl)pyrrolidine-1,3-dicarboxylic acid?
The canonical SMILES for 4-(3-bromophenyl)pyrrolidine-1,3-dicarboxylic acid is O=C(O)C1CN(C(=O)O)CC1c1cccc(Br)c1.
What is the InChIKey of 4-(3-bromophenyl)pyrrolidine-1,3-dicarboxylic acid?
The InChIKey is DEZGIONUEPPDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO4/c13-8-3-1-2-7(4-8)9-5-14(12(17)18)6-10(9)11(15)16/h1-4,9-10H,5-6H2,(H,15,16)(H,17,18).
What are the key properties of 4-(3-bromophenyl)pyrrolidine-1,3-dicarboxylic acid?
4-(3-bromophenyl)pyrrolidine-1,3-dicarboxylic acid has a molecular weight of 314.13 g/mol, XLogP of 2.23, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)pyrrolidine-1,3-dicarboxylic acid is sourced from PubChem (CID 66655297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).