triethyl (4aS,7Z,10aS)-4a,5,6,9,10,10a-hexahydro-2H-cycloocta[c]pyridine-1,1,4-tricarboxylate

C20H29NO6 — CID 15192447

IUPACtriethyl (4aS,7Z,10aS)-4a,5,6,9,10,10a-hexahydro-2H-cycloocta[c]pyridine-1,1,4-tricarboxylate
SMILESCCOC(=O)C1=CNC(C(=O)OCC)(C(=O)OCC)[C@H]2CC/C=C\CC[C@H]12
InChIInChI=1S/C20H29NO6/c1-4-25-17(22)15-13-21-20(18(23)26-5-2,19(24)27-6-3)16-12-10-8-7-9-11-14(15)16/h7-8,13-14,16,21H,4-6,9-12H2,1-3H3/b8-7-/t14-,16+/m1/s1
InChIKeyPPDLVMMPLQNTRB-VYNKOYMISA-N
MW379.45 g/mol
LogP2.26
Rot. Bonds6

About triethyl (4aS,7Z,10aS)-4a,5,6,9,10,10a-hexahydro-2H-cycloocta[c]pyridine-1,1,4-tricarboxylate

triethyl (4aS,7Z,10aS)-4a,5,6,9,10,10a-hexahydro-2H-cycloocta[c]pyridine-1,1,4-tricarboxylate (PubChem CID 15192447) has the molecular formula C20H29NO6 and a molecular weight of 379.45 g/mol. Its IUPAC name is triethyl (4aS,7Z,10aS)-4a,5,6,9,10,10a-hexahydro-2H-cycloocta[c]pyridine-1,1,4-tricarboxylate.

Molecular Properties

Compound Nametriethyl (4aS,7Z,10aS)-4a,5,6,9,10,10a-hexahydro-2H-cycloocta[c]pyridine-1,1,4-tricarboxylate
PubChem CID15192447
Molecular FormulaC20H29NO6
Molecular Weight379.45 g/mol
Exact Mass379.20
IUPAC Nametriethyl (4aS,7Z,10aS)-4a,5,6,9,10,10a-hexahydro-2H-cycloocta[c]pyridine-1,1,4-tricarboxylate
SMILESCCOC(=O)C1=CNC(C(=O)OCC)(C(=O)OCC)[C@H]2CC/C=C\CC[C@H]12
InChIInChI=1S/C20H29NO6/c1-4-25-17(22)15-13-21-20(18(23)26-5-2,19(24)27-6-3)16-12-10-8-7-9-11-14(15)16/h7-8,13-14,16,21H,4-6,9-12H2,1-3H3/b8-7-/t14-,16+/m1/s1
InChIKeyPPDLVMMPLQNTRB-VYNKOYMISA-N
XLogP2.26
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of triethyl (4aS,7Z,10aS)-4a,5,6,9,10,10a-hexahydro-2H-cycloocta[c]pyridine-1,1,4-tricarboxylate?
The IUPAC name of triethyl (4aS,7Z,10aS)-4a,5,6,9,10,10a-hexahydro-2H-cycloocta[c]pyridine-1,1,4-tricarboxylate (CID 15192447) is triethyl (4aS,7Z,10aS)-4a,5,6,9,10,10a-hexahydro-2H-cycloocta[c]pyridine-1,1,4-tricarboxylate.
What is the SMILES notation for triethyl (4aS,7Z,10aS)-4a,5,6,9,10,10a-hexahydro-2H-cycloocta[c]pyridine-1,1,4-tricarboxylate?
The canonical SMILES for triethyl (4aS,7Z,10aS)-4a,5,6,9,10,10a-hexahydro-2H-cycloocta[c]pyridine-1,1,4-tricarboxylate is CCOC(=O)C1=CNC(C(=O)OCC)(C(=O)OCC)[C@H]2CC/C=C\CC[C@H]12.
What is the InChIKey of triethyl (4aS,7Z,10aS)-4a,5,6,9,10,10a-hexahydro-2H-cycloocta[c]pyridine-1,1,4-tricarboxylate?
The InChIKey is PPDLVMMPLQNTRB-VYNKOYMISA-N. The full InChI is InChI=1S/C20H29NO6/c1-4-25-17(22)15-13-21-20(18(23)26-5-2,19(24)27-6-3)16-12-10-8-7-9-11-14(15)16/h7-8,13-14,16,21H,4-6,9-12H2,1-3H3/b8-7-/t14-,16+/m1/s1.
What are the key properties of triethyl (4aS,7Z,10aS)-4a,5,6,9,10,10a-hexahydro-2H-cycloocta[c]pyridine-1,1,4-tricarboxylate?
triethyl (4aS,7Z,10aS)-4a,5,6,9,10,10a-hexahydro-2H-cycloocta[c]pyridine-1,1,4-tricarboxylate has a molecular weight of 379.45 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl (4aS,7Z,10aS)-4a,5,6,9,10,10a-hexahydro-2H-cycloocta[c]pyridine-1,1,4-tricarboxylate is sourced from PubChem (CID 15192447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).