2-[(6-bromo-1,3-benzodioxole-5-carbonyl)-(oxan-4-yl)amino]acetic acid

C15H16BrNO6 — CID 146136433

IUPAC2-[(6-bromo-1,3-benzodioxole-5-carbonyl)-(oxan-4-yl)amino]acetic acid
SMILESO=C(O)CN(C(=O)c1cc2c(cc1Br)OCO2)C1CCOCC1
InChIInChI=1S/C15H16BrNO6/c16-11-6-13-12(22-8-23-13)5-10(11)15(20)17(7-14(18)19)9-1-3-21-4-2-9/h5-6,9H,1-4,7-8H2,(H,18,19)
InChIKeyUNMYXUXYLCTUDT-UHFFFAOYSA-N
MW386.20 g/mol
LogP1.88
Rot. Bonds4

About 2-[(6-bromo-1,3-benzodioxole-5-carbonyl)-(oxan-4-yl)amino]acetic acid

2-[(6-bromo-1,3-benzodioxole-5-carbonyl)-(oxan-4-yl)amino]acetic acid (PubChem CID 146136433) has the molecular formula C15H16BrNO6 and a molecular weight of 386.20 g/mol. Its IUPAC name is 2-[(6-bromo-1,3-benzodioxole-5-carbonyl)-(oxan-4-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[(6-bromo-1,3-benzodioxole-5-carbonyl)-(oxan-4-yl)amino]acetic acid
PubChem CID146136433
Molecular FormulaC15H16BrNO6
Molecular Weight386.20 g/mol
Exact Mass385.02
IUPAC Name2-[(6-bromo-1,3-benzodioxole-5-carbonyl)-(oxan-4-yl)amino]acetic acid
SMILESO=C(O)CN(C(=O)c1cc2c(cc1Br)OCO2)C1CCOCC1
InChIInChI=1S/C15H16BrNO6/c16-11-6-13-12(22-8-23-13)5-10(11)15(20)17(7-14(18)19)9-1-3-21-4-2-9/h5-6,9H,1-4,7-8H2,(H,18,19)
InChIKeyUNMYXUXYLCTUDT-UHFFFAOYSA-N
XLogP1.88
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.20
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-1,3-benzodioxole-5-carbonyl)-(oxan-4-yl)amino]acetic acid?
The IUPAC name of 2-[(6-bromo-1,3-benzodioxole-5-carbonyl)-(oxan-4-yl)amino]acetic acid (CID 146136433) is 2-[(6-bromo-1,3-benzodioxole-5-carbonyl)-(oxan-4-yl)amino]acetic acid.
What is the SMILES notation for 2-[(6-bromo-1,3-benzodioxole-5-carbonyl)-(oxan-4-yl)amino]acetic acid?
The canonical SMILES for 2-[(6-bromo-1,3-benzodioxole-5-carbonyl)-(oxan-4-yl)amino]acetic acid is O=C(O)CN(C(=O)c1cc2c(cc1Br)OCO2)C1CCOCC1.
What is the InChIKey of 2-[(6-bromo-1,3-benzodioxole-5-carbonyl)-(oxan-4-yl)amino]acetic acid?
The InChIKey is UNMYXUXYLCTUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO6/c16-11-6-13-12(22-8-23-13)5-10(11)15(20)17(7-14(18)19)9-1-3-21-4-2-9/h5-6,9H,1-4,7-8H2,(H,18,19).
What are the key properties of 2-[(6-bromo-1,3-benzodioxole-5-carbonyl)-(oxan-4-yl)amino]acetic acid?
2-[(6-bromo-1,3-benzodioxole-5-carbonyl)-(oxan-4-yl)amino]acetic acid has a molecular weight of 386.20 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-1,3-benzodioxole-5-carbonyl)-(oxan-4-yl)amino]acetic acid is sourced from PubChem (CID 146136433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).