5-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-5-oxopentanoic acid

C14H15NO6 — CID 842004

IUPAC5-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-5-oxopentanoic acid
SMILESCC(=O)c1cc2c(cc1NC(=O)CCCC(=O)O)OCO2
InChIInChI=1S/C14H15NO6/c1-8(16)9-5-11-12(21-7-20-11)6-10(9)15-13(17)3-2-4-14(18)19/h5-6H,2-4,7H2,1H3,(H,15,17)(H,18,19)
InChIKeyALVHBXNJMJLRQZ-UHFFFAOYSA-N
MW293.27 g/mol
LogP1.81
Rot. Bonds6

About 5-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-5-oxopentanoic acid

5-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-5-oxopentanoic acid (PubChem CID 842004) has the molecular formula C14H15NO6 and a molecular weight of 293.27 g/mol. Its IUPAC name is 5-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-5-oxopentanoic acid
PubChem CID842004
Molecular FormulaC14H15NO6
Molecular Weight293.27 g/mol
Exact Mass293.09
IUPAC Name5-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-5-oxopentanoic acid
SMILESCC(=O)c1cc2c(cc1NC(=O)CCCC(=O)O)OCO2
InChIInChI=1S/C14H15NO6/c1-8(16)9-5-11-12(21-7-20-11)6-10(9)15-13(17)3-2-4-14(18)19/h5-6H,2-4,7H2,1H3,(H,15,17)(H,18,19)
InChIKeyALVHBXNJMJLRQZ-UHFFFAOYSA-N
XLogP1.81
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-5-oxopentanoic acid?
The IUPAC name of 5-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-5-oxopentanoic acid (CID 842004) is 5-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-5-oxopentanoic acid is CC(=O)c1cc2c(cc1NC(=O)CCCC(=O)O)OCO2.
What is the InChIKey of 5-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-5-oxopentanoic acid?
The InChIKey is ALVHBXNJMJLRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO6/c1-8(16)9-5-11-12(21-7-20-11)6-10(9)15-13(17)3-2-4-14(18)19/h5-6H,2-4,7H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 5-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-5-oxopentanoic acid?
5-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-5-oxopentanoic acid has a molecular weight of 293.27 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 842004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).