(1R,2S,3R,4S,5R,6R)-5-bromo-6-(2,5-dioxopyrrolidin-1-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid

C13H14BrNO6 — CID 53298722

IUPAC(1R,2S,3R,4S,5R,6R)-5-bromo-6-(2,5-dioxopyrrolidin-1-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid
SMILESO=C(O)[C@H]1[C@@H]2C[C@H]([C@@H]1C(=O)O)[C@@H](N1C(=O)CCC1=O)[C@@H]2Br
InChIInChI=1S/C13H14BrNO6/c14-10-4-3-5(9(13(20)21)8(4)12(18)19)11(10)15-6(16)1-2-7(15)17/h4-5,8-11H,1-3H2,(H,18,19)(H,20,21)/t4-,5+,8-,9-,10+,11+/m0/s1
InChIKeyDGUWCGCSFBDQTL-JRELNYBWSA-N
MW360.16 g/mol
LogP0.32
Rot. Bonds3

About (1R,2S,3R,4S,5R,6R)-5-bromo-6-(2,5-dioxopyrrolidin-1-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid

(1R,2S,3R,4S,5R,6R)-5-bromo-6-(2,5-dioxopyrrolidin-1-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid (PubChem CID 53298722) has the molecular formula C13H14BrNO6 and a molecular weight of 360.16 g/mol. Its IUPAC name is (1R,2S,3R,4S,5R,6R)-5-bromo-6-(2,5-dioxopyrrolidin-1-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4S,5R,6R)-5-bromo-6-(2,5-dioxopyrrolidin-1-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid
PubChem CID53298722
Molecular FormulaC13H14BrNO6
Molecular Weight360.16 g/mol
Exact Mass359.00
IUPAC Name(1R,2S,3R,4S,5R,6R)-5-bromo-6-(2,5-dioxopyrrolidin-1-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid
SMILESO=C(O)[C@H]1[C@@H]2C[C@H]([C@@H]1C(=O)O)[C@@H](N1C(=O)CCC1=O)[C@@H]2Br
InChIInChI=1S/C13H14BrNO6/c14-10-4-3-5(9(13(20)21)8(4)12(18)19)11(10)15-6(16)1-2-7(15)17/h4-5,8-11H,1-3H2,(H,18,19)(H,20,21)/t4-,5+,8-,9-,10+,11+/m0/s1
InChIKeyDGUWCGCSFBDQTL-JRELNYBWSA-N
XLogP0.32
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.16
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S,5R,6R)-5-bromo-6-(2,5-dioxopyrrolidin-1-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
The IUPAC name of (1R,2S,3R,4S,5R,6R)-5-bromo-6-(2,5-dioxopyrrolidin-1-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid (CID 53298722) is (1R,2S,3R,4S,5R,6R)-5-bromo-6-(2,5-dioxopyrrolidin-1-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid.
What is the SMILES notation for (1R,2S,3R,4S,5R,6R)-5-bromo-6-(2,5-dioxopyrrolidin-1-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
The canonical SMILES for (1R,2S,3R,4S,5R,6R)-5-bromo-6-(2,5-dioxopyrrolidin-1-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid is O=C(O)[C@H]1[C@@H]2C[C@H]([C@@H]1C(=O)O)[C@@H](N1C(=O)CCC1=O)[C@@H]2Br.
What is the InChIKey of (1R,2S,3R,4S,5R,6R)-5-bromo-6-(2,5-dioxopyrrolidin-1-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
The InChIKey is DGUWCGCSFBDQTL-JRELNYBWSA-N. The full InChI is InChI=1S/C13H14BrNO6/c14-10-4-3-5(9(13(20)21)8(4)12(18)19)11(10)15-6(16)1-2-7(15)17/h4-5,8-11H,1-3H2,(H,18,19)(H,20,21)/t4-,5+,8-,9-,10+,11+/m0/s1.
What are the key properties of (1R,2S,3R,4S,5R,6R)-5-bromo-6-(2,5-dioxopyrrolidin-1-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
(1R,2S,3R,4S,5R,6R)-5-bromo-6-(2,5-dioxopyrrolidin-1-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid has a molecular weight of 360.16 g/mol, XLogP of 0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S,5R,6R)-5-bromo-6-(2,5-dioxopyrrolidin-1-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylic acid is sourced from PubChem (CID 53298722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).