1-O-ethyl 2-O,3-O-dimethyl 1-(benzylideneamino)propane-1,2,3-tricarboxylate

C17H21NO6 — CID 135007333

IUPAC1-O-ethyl 2-O,3-O-dimethyl 1-(benzylideneamino)propane-1,2,3-tricarboxylate
SMILESCCOC(=O)C(/N=C/c1ccccc1)C(CC(=O)OC)C(=O)OC
InChIInChI=1S/C17H21NO6/c1-4-24-17(21)15(18-11-12-8-6-5-7-9-12)13(16(20)23-3)10-14(19)22-2/h5-9,11,13,15H,4,10H2,1-3H3/b18-11+
InChIKeyMNEFHFSJVWNIKK-WOJGMQOQSA-N
MW335.36 g/mol
LogP1.39
Rot. Bonds8

About 1-O-ethyl 2-O,3-O-dimethyl 1-(benzylideneamino)propane-1,2,3-tricarboxylate

1-O-ethyl 2-O,3-O-dimethyl 1-(benzylideneamino)propane-1,2,3-tricarboxylate (PubChem CID 135007333) has the molecular formula C17H21NO6 and a molecular weight of 335.36 g/mol. Its IUPAC name is 1-O-ethyl 2-O,3-O-dimethyl 1-(benzylideneamino)propane-1,2,3-tricarboxylate.

Molecular Properties

Compound Name1-O-ethyl 2-O,3-O-dimethyl 1-(benzylideneamino)propane-1,2,3-tricarboxylate
PubChem CID135007333
Molecular FormulaC17H21NO6
Molecular Weight335.36 g/mol
Exact Mass335.14
IUPAC Name1-O-ethyl 2-O,3-O-dimethyl 1-(benzylideneamino)propane-1,2,3-tricarboxylate
SMILESCCOC(=O)C(/N=C/c1ccccc1)C(CC(=O)OC)C(=O)OC
InChIInChI=1S/C17H21NO6/c1-4-24-17(21)15(18-11-12-8-6-5-7-9-12)13(16(20)23-3)10-14(19)22-2/h5-9,11,13,15H,4,10H2,1-3H3/b18-11+
InChIKeyMNEFHFSJVWNIKK-WOJGMQOQSA-N
XLogP1.39
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 2-O,3-O-dimethyl 1-(benzylideneamino)propane-1,2,3-tricarboxylate?
The IUPAC name of 1-O-ethyl 2-O,3-O-dimethyl 1-(benzylideneamino)propane-1,2,3-tricarboxylate (CID 135007333) is 1-O-ethyl 2-O,3-O-dimethyl 1-(benzylideneamino)propane-1,2,3-tricarboxylate.
What is the SMILES notation for 1-O-ethyl 2-O,3-O-dimethyl 1-(benzylideneamino)propane-1,2,3-tricarboxylate?
The canonical SMILES for 1-O-ethyl 2-O,3-O-dimethyl 1-(benzylideneamino)propane-1,2,3-tricarboxylate is CCOC(=O)C(/N=C/c1ccccc1)C(CC(=O)OC)C(=O)OC.
What is the InChIKey of 1-O-ethyl 2-O,3-O-dimethyl 1-(benzylideneamino)propane-1,2,3-tricarboxylate?
The InChIKey is MNEFHFSJVWNIKK-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H21NO6/c1-4-24-17(21)15(18-11-12-8-6-5-7-9-12)13(16(20)23-3)10-14(19)22-2/h5-9,11,13,15H,4,10H2,1-3H3/b18-11+.
What are the key properties of 1-O-ethyl 2-O,3-O-dimethyl 1-(benzylideneamino)propane-1,2,3-tricarboxylate?
1-O-ethyl 2-O,3-O-dimethyl 1-(benzylideneamino)propane-1,2,3-tricarboxylate has a molecular weight of 335.36 g/mol, XLogP of 1.39, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 2-O,3-O-dimethyl 1-(benzylideneamino)propane-1,2,3-tricarboxylate is sourced from PubChem (CID 135007333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).