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

C16H17NO6 — CID 4082558

IUPACethyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate
SMILESCCOC(=O)c1cccc(NC=C2C(=O)OC(C)(C)OC2=O)c1
InChIInChI=1S/C16H17NO6/c1-4-21-13(18)10-6-5-7-11(8-10)17-9-12-14(19)22-16(2,3)23-15(12)20/h5-9,17H,4H2,1-3H3
InChIKeyHFPGTIKGEWBSTR-UHFFFAOYSA-N
MW319.31 g/mol
LogP2.00
Rot. Bonds4

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

ethyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate (PubChem CID 4082558) has the molecular formula C16H17NO6 and a molecular weight of 319.31 g/mol. Its IUPAC name is ethyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate
PubChem CID4082558
Molecular FormulaC16H17NO6
Molecular Weight319.31 g/mol
Exact Mass319.11
IUPAC Nameethyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate
SMILESCCOC(=O)c1cccc(NC=C2C(=O)OC(C)(C)OC2=O)c1
InChIInChI=1S/C16H17NO6/c1-4-21-13(18)10-6-5-7-11(8-10)17-9-12-14(19)22-16(2,3)23-15(12)20/h5-9,17H,4H2,1-3H3
InChIKeyHFPGTIKGEWBSTR-UHFFFAOYSA-N
XLogP2.00
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 ethyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate?
The IUPAC name of ethyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate (CID 4082558) is ethyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate.
What is the SMILES notation for ethyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate?
The canonical SMILES for ethyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate is CCOC(=O)c1cccc(NC=C2C(=O)OC(C)(C)OC2=O)c1.
What is the InChIKey of ethyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate?
The InChIKey is HFPGTIKGEWBSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO6/c1-4-21-13(18)10-6-5-7-11(8-10)17-9-12-14(19)22-16(2,3)23-15(12)20/h5-9,17H,4H2,1-3H3.
What are the key properties of ethyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate?
ethyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate has a molecular weight of 319.31 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate is sourced from PubChem (CID 4082558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).