triethyl (2R,3S)-3-cyano-2-methyl-6-oxoheptane-1,1,3-tricarboxylate

C18H27NO7 — CID 134834450

IUPACtriethyl (2R,3S)-3-cyano-2-methyl-6-oxoheptane-1,1,3-tricarboxylate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H](C)[C@](C#N)(CCC(C)=O)C(=O)OCC
InChIInChI=1S/C18H27NO7/c1-6-24-15(21)14(16(22)25-7-2)13(5)18(11-19,10-9-12(4)20)17(23)26-8-3/h13-14H,6-10H2,1-5H3/t13-,18-/m1/s1
InChIKeyGLOKDOIOBQYYSR-FZKQIMNGSA-N
MW369.41 g/mol
LogP1.81
Rot. Bonds11

About triethyl (2R,3S)-3-cyano-2-methyl-6-oxoheptane-1,1,3-tricarboxylate

triethyl (2R,3S)-3-cyano-2-methyl-6-oxoheptane-1,1,3-tricarboxylate (PubChem CID 134834450) has the molecular formula C18H27NO7 and a molecular weight of 369.41 g/mol. Its IUPAC name is triethyl (2R,3S)-3-cyano-2-methyl-6-oxoheptane-1,1,3-tricarboxylate.

Molecular Properties

Compound Nametriethyl (2R,3S)-3-cyano-2-methyl-6-oxoheptane-1,1,3-tricarboxylate
PubChem CID134834450
Molecular FormulaC18H27NO7
Molecular Weight369.41 g/mol
Exact Mass369.18
IUPAC Nametriethyl (2R,3S)-3-cyano-2-methyl-6-oxoheptane-1,1,3-tricarboxylate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H](C)[C@](C#N)(CCC(C)=O)C(=O)OCC
InChIInChI=1S/C18H27NO7/c1-6-24-15(21)14(16(22)25-7-2)13(5)18(11-19,10-9-12(4)20)17(23)26-8-3/h13-14H,6-10H2,1-5H3/t13-,18-/m1/s1
InChIKeyGLOKDOIOBQYYSR-FZKQIMNGSA-N
XLogP1.81
TPSA119.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of triethyl (2R,3S)-3-cyano-2-methyl-6-oxoheptane-1,1,3-tricarboxylate?
The IUPAC name of triethyl (2R,3S)-3-cyano-2-methyl-6-oxoheptane-1,1,3-tricarboxylate (CID 134834450) is triethyl (2R,3S)-3-cyano-2-methyl-6-oxoheptane-1,1,3-tricarboxylate.
What is the SMILES notation for triethyl (2R,3S)-3-cyano-2-methyl-6-oxoheptane-1,1,3-tricarboxylate?
The canonical SMILES for triethyl (2R,3S)-3-cyano-2-methyl-6-oxoheptane-1,1,3-tricarboxylate is CCOC(=O)C(C(=O)OCC)[C@@H](C)[C@](C#N)(CCC(C)=O)C(=O)OCC.
What is the InChIKey of triethyl (2R,3S)-3-cyano-2-methyl-6-oxoheptane-1,1,3-tricarboxylate?
The InChIKey is GLOKDOIOBQYYSR-FZKQIMNGSA-N. The full InChI is InChI=1S/C18H27NO7/c1-6-24-15(21)14(16(22)25-7-2)13(5)18(11-19,10-9-12(4)20)17(23)26-8-3/h13-14H,6-10H2,1-5H3/t13-,18-/m1/s1.
What are the key properties of triethyl (2R,3S)-3-cyano-2-methyl-6-oxoheptane-1,1,3-tricarboxylate?
triethyl (2R,3S)-3-cyano-2-methyl-6-oxoheptane-1,1,3-tricarboxylate has a molecular weight of 369.41 g/mol, XLogP of 1.81, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl (2R,3S)-3-cyano-2-methyl-6-oxoheptane-1,1,3-tricarboxylate is sourced from PubChem (CID 134834450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).