2-methyl-2-(7-methyl-6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]quinoxalin-5-yl)propanoic acid

C14H16N2O5 — CID 82157885

IUPAC2-methyl-2-(7-methyl-6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]quinoxalin-5-yl)propanoic acid
SMILESCC1Nc2cc3c(cc2N(C(C)(C)C(=O)O)C1=O)OCO3
InChIInChI=1S/C14H16N2O5/c1-7-12(17)16(14(2,3)13(18)19)9-5-11-10(20-6-21-11)4-8(9)15-7/h4-5,7,15H,6H2,1-3H3,(H,18,19)
InChIKeyLRUXNCACRCCBFO-UHFFFAOYSA-N
MW292.29 g/mol
LogP1.43
Rot. Bonds2

About 2-methyl-2-(7-methyl-6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]quinoxalin-5-yl)propanoic acid

2-methyl-2-(7-methyl-6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]quinoxalin-5-yl)propanoic acid (PubChem CID 82157885) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is 2-methyl-2-(7-methyl-6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]quinoxalin-5-yl)propanoic acid.

Molecular Properties

Compound Name2-methyl-2-(7-methyl-6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]quinoxalin-5-yl)propanoic acid
PubChem CID82157885
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name2-methyl-2-(7-methyl-6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]quinoxalin-5-yl)propanoic acid
SMILESCC1Nc2cc3c(cc2N(C(C)(C)C(=O)O)C1=O)OCO3
InChIInChI=1S/C14H16N2O5/c1-7-12(17)16(14(2,3)13(18)19)9-5-11-10(20-6-21-11)4-8(9)15-7/h4-5,7,15H,6H2,1-3H3,(H,18,19)
InChIKeyLRUXNCACRCCBFO-UHFFFAOYSA-N
XLogP1.43
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(7-methyl-6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]quinoxalin-5-yl)propanoic acid?
The IUPAC name of 2-methyl-2-(7-methyl-6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]quinoxalin-5-yl)propanoic acid (CID 82157885) is 2-methyl-2-(7-methyl-6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]quinoxalin-5-yl)propanoic acid.
What is the SMILES notation for 2-methyl-2-(7-methyl-6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]quinoxalin-5-yl)propanoic acid?
The canonical SMILES for 2-methyl-2-(7-methyl-6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]quinoxalin-5-yl)propanoic acid is CC1Nc2cc3c(cc2N(C(C)(C)C(=O)O)C1=O)OCO3.
What is the InChIKey of 2-methyl-2-(7-methyl-6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]quinoxalin-5-yl)propanoic acid?
The InChIKey is LRUXNCACRCCBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-7-12(17)16(14(2,3)13(18)19)9-5-11-10(20-6-21-11)4-8(9)15-7/h4-5,7,15H,6H2,1-3H3,(H,18,19).
What are the key properties of 2-methyl-2-(7-methyl-6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]quinoxalin-5-yl)propanoic acid?
2-methyl-2-(7-methyl-6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]quinoxalin-5-yl)propanoic acid has a molecular weight of 292.29 g/mol, XLogP of 1.43, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(7-methyl-6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]quinoxalin-5-yl)propanoic acid is sourced from PubChem (CID 82157885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).