2-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)propanoic acid

C13H13BrO4 — CID 117498101

IUPAC2-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)propanoic acid
SMILESCC(C(=O)O)c1cc2c(cc1Br)OC1(CCC1)O2
InChIInChI=1S/C13H13BrO4/c1-7(12(15)16)8-5-10-11(6-9(8)14)18-13(17-10)3-2-4-13/h5-7H,2-4H2,1H3,(H,15,16)
InChIKeyXNACQESUYNHNKA-UHFFFAOYSA-N
MW313.15 g/mol
LogP3.29
Rot. Bonds2

About 2-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)propanoic acid

2-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)propanoic acid (PubChem CID 117498101) has the molecular formula C13H13BrO4 and a molecular weight of 313.15 g/mol. Its IUPAC name is 2-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)propanoic acid.

Molecular Properties

Compound Name2-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)propanoic acid
PubChem CID117498101
Molecular FormulaC13H13BrO4
Molecular Weight313.15 g/mol
Exact Mass312.00
IUPAC Name2-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)propanoic acid
SMILESCC(C(=O)O)c1cc2c(cc1Br)OC1(CCC1)O2
InChIInChI=1S/C13H13BrO4/c1-7(12(15)16)8-5-10-11(6-9(8)14)18-13(17-10)3-2-4-13/h5-7H,2-4H2,1H3,(H,15,16)
InChIKeyXNACQESUYNHNKA-UHFFFAOYSA-N
XLogP3.29
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)propanoic acid?
The IUPAC name of 2-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)propanoic acid (CID 117498101) is 2-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)propanoic acid.
What is the SMILES notation for 2-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)propanoic acid?
The canonical SMILES for 2-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)propanoic acid is CC(C(=O)O)c1cc2c(cc1Br)OC1(CCC1)O2.
What is the InChIKey of 2-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)propanoic acid?
The InChIKey is XNACQESUYNHNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO4/c1-7(12(15)16)8-5-10-11(6-9(8)14)18-13(17-10)3-2-4-13/h5-7H,2-4H2,1H3,(H,15,16).
What are the key properties of 2-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)propanoic acid?
2-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)propanoic acid has a molecular weight of 313.15 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)propanoic acid is sourced from PubChem (CID 117498101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).