2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylpropanoic acid

C11H15NO6 — CID 170908334

IUPAC2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylpropanoic acid
SMILESCC1(C)OC(=O)C(=CNC(C)(C)C(=O)O)C(=O)O1
InChIInChI=1S/C11H15NO6/c1-10(2,9(15)16)12-5-6-7(13)17-11(3,4)18-8(6)14/h5,12H,1-4H3,(H,15,16)
InChIKeyJSBDYYBMQPVKEF-UHFFFAOYSA-N
MW257.24 g/mol
LogP0.16
Rot. Bonds3

About 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylpropanoic acid

2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylpropanoic acid (PubChem CID 170908334) has the molecular formula C11H15NO6 and a molecular weight of 257.24 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylpropanoic acid
PubChem CID170908334
Molecular FormulaC11H15NO6
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Name2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylpropanoic acid
SMILESCC1(C)OC(=O)C(=CNC(C)(C)C(=O)O)C(=O)O1
InChIInChI=1S/C11H15NO6/c1-10(2,9(15)16)12-5-6-7(13)17-11(3,4)18-8(6)14/h5,12H,1-4H3,(H,15,16)
InChIKeyJSBDYYBMQPVKEF-UHFFFAOYSA-N
XLogP0.16
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylpropanoic acid (CID 170908334) is 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylpropanoic acid is CC1(C)OC(=O)C(=CNC(C)(C)C(=O)O)C(=O)O1.
What is the InChIKey of 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylpropanoic acid?
The InChIKey is JSBDYYBMQPVKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO6/c1-10(2,9(15)16)12-5-6-7(13)17-11(3,4)18-8(6)14/h5,12H,1-4H3,(H,15,16).
What are the key properties of 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylpropanoic acid?
2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylpropanoic acid has a molecular weight of 257.24 g/mol, XLogP of 0.16, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 170908334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).