1-O-(formylcarbamoyl) 1-O-methyl 1-O-propyl 2-oxopropane-1,1,1-tricarboxylate

C12H15NO9 — CID 141092374

IUPAC1-O-(formylcarbamoyl) 1-O-methyl 1-O-propyl 2-oxopropane-1,1,1-tricarboxylate
SMILESCCCOC(=O)C(C(C)=O)(C(=O)OC)C(=O)OC(=O)NC=O
InChIInChI=1S/C12H15NO9/c1-4-5-21-9(17)12(7(2)15,8(16)20-3)10(18)22-11(19)13-6-14/h6H,4-5H2,1-3H3,(H,13,14,19)
InChIKeyLJMYPJPWJQWHBS-UHFFFAOYSA-N
MW317.25 g/mol
LogP-0.90
Rot. Bonds7

About 1-O-(formylcarbamoyl) 1-O-methyl 1-O-propyl 2-oxopropane-1,1,1-tricarboxylate

1-O-(formylcarbamoyl) 1-O-methyl 1-O-propyl 2-oxopropane-1,1,1-tricarboxylate (PubChem CID 141092374) has the molecular formula C12H15NO9 and a molecular weight of 317.25 g/mol. Its IUPAC name is 1-O-(formylcarbamoyl) 1-O-methyl 1-O-propyl 2-oxopropane-1,1,1-tricarboxylate.

Molecular Properties

Compound Name1-O-(formylcarbamoyl) 1-O-methyl 1-O-propyl 2-oxopropane-1,1,1-tricarboxylate
PubChem CID141092374
Molecular FormulaC12H15NO9
Molecular Weight317.25 g/mol
Exact Mass317.07
IUPAC Name1-O-(formylcarbamoyl) 1-O-methyl 1-O-propyl 2-oxopropane-1,1,1-tricarboxylate
SMILESCCCOC(=O)C(C(C)=O)(C(=O)OC)C(=O)OC(=O)NC=O
InChIInChI=1S/C12H15NO9/c1-4-5-21-9(17)12(7(2)15,8(16)20-3)10(18)22-11(19)13-6-14/h6H,4-5H2,1-3H3,(H,13,14,19)
InChIKeyLJMYPJPWJQWHBS-UHFFFAOYSA-N
XLogP-0.90
TPSA142.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 5-0.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-(formylcarbamoyl) 1-O-methyl 1-O-propyl 2-oxopropane-1,1,1-tricarboxylate?
The IUPAC name of 1-O-(formylcarbamoyl) 1-O-methyl 1-O-propyl 2-oxopropane-1,1,1-tricarboxylate (CID 141092374) is 1-O-(formylcarbamoyl) 1-O-methyl 1-O-propyl 2-oxopropane-1,1,1-tricarboxylate.
What is the SMILES notation for 1-O-(formylcarbamoyl) 1-O-methyl 1-O-propyl 2-oxopropane-1,1,1-tricarboxylate?
The canonical SMILES for 1-O-(formylcarbamoyl) 1-O-methyl 1-O-propyl 2-oxopropane-1,1,1-tricarboxylate is CCCOC(=O)C(C(C)=O)(C(=O)OC)C(=O)OC(=O)NC=O.
What is the InChIKey of 1-O-(formylcarbamoyl) 1-O-methyl 1-O-propyl 2-oxopropane-1,1,1-tricarboxylate?
The InChIKey is LJMYPJPWJQWHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO9/c1-4-5-21-9(17)12(7(2)15,8(16)20-3)10(18)22-11(19)13-6-14/h6H,4-5H2,1-3H3,(H,13,14,19).
What are the key properties of 1-O-(formylcarbamoyl) 1-O-methyl 1-O-propyl 2-oxopropane-1,1,1-tricarboxylate?
1-O-(formylcarbamoyl) 1-O-methyl 1-O-propyl 2-oxopropane-1,1,1-tricarboxylate has a molecular weight of 317.25 g/mol, XLogP of -0.90, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(formylcarbamoyl) 1-O-methyl 1-O-propyl 2-oxopropane-1,1,1-tricarboxylate is sourced from PubChem (CID 141092374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).