dimethyl 5-[[2-(3,3-dimethylbutanoyloxy)acetyl]amino]benzene-1,3-dicarboxylate

C18H23NO7 — CID 7950752

IUPACdimethyl 5-[[2-(3,3-dimethylbutanoyloxy)acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)COC(=O)CC(C)(C)C)cc(C(=O)OC)c1
InChIInChI=1S/C18H23NO7/c1-18(2,3)9-15(21)26-10-14(20)19-13-7-11(16(22)24-4)6-12(8-13)17(23)25-5/h6-8H,9-10H2,1-5H3,(H,19,20)
InChIKeyCMYBVDYOYHNKHC-UHFFFAOYSA-N
MW365.38 g/mol
LogP2.18
Rot. Bonds6

About dimethyl 5-[[2-(3,3-dimethylbutanoyloxy)acetyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[2-(3,3-dimethylbutanoyloxy)acetyl]amino]benzene-1,3-dicarboxylate (PubChem CID 7950752) has the molecular formula C18H23NO7 and a molecular weight of 365.38 g/mol. Its IUPAC name is dimethyl 5-[[2-(3,3-dimethylbutanoyloxy)acetyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-(3,3-dimethylbutanoyloxy)acetyl]amino]benzene-1,3-dicarboxylate
PubChem CID7950752
Molecular FormulaC18H23NO7
Molecular Weight365.38 g/mol
Exact Mass365.15
IUPAC Namedimethyl 5-[[2-(3,3-dimethylbutanoyloxy)acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)COC(=O)CC(C)(C)C)cc(C(=O)OC)c1
InChIInChI=1S/C18H23NO7/c1-18(2,3)9-15(21)26-10-14(20)19-13-7-11(16(22)24-4)6-12(8-13)17(23)25-5/h6-8H,9-10H2,1-5H3,(H,19,20)
InChIKeyCMYBVDYOYHNKHC-UHFFFAOYSA-N
XLogP2.18
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-(3,3-dimethylbutanoyloxy)acetyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-(3,3-dimethylbutanoyloxy)acetyl]amino]benzene-1,3-dicarboxylate (CID 7950752) is dimethyl 5-[[2-(3,3-dimethylbutanoyloxy)acetyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-(3,3-dimethylbutanoyloxy)acetyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-(3,3-dimethylbutanoyloxy)acetyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)COC(=O)CC(C)(C)C)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[2-(3,3-dimethylbutanoyloxy)acetyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is CMYBVDYOYHNKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO7/c1-18(2,3)9-15(21)26-10-14(20)19-13-7-11(16(22)24-4)6-12(8-13)17(23)25-5/h6-8H,9-10H2,1-5H3,(H,19,20).
What are the key properties of dimethyl 5-[[2-(3,3-dimethylbutanoyloxy)acetyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[2-(3,3-dimethylbutanoyloxy)acetyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 365.38 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-(3,3-dimethylbutanoyloxy)acetyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 7950752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).