3-benzyl-5-cyclohexyl-6,8-dioxa-3-azabicyclo[3.2.1]octane;(E)-but-2-enedioic acid

C22H29NO6 — CID 6448238

IUPAC3-benzyl-5-cyclohexyl-6,8-dioxa-3-azabicyclo[3.2.1]octane;(E)-but-2-enedioic acid
SMILESO=C(O)/C=C/C(=O)O.c1ccc(CN2CC3COC(C4CCCCC4)(C2)O3)cc1
InChIInChI=1S/C18H25NO2.C4H4O4/c1-3-7-15(8-4-1)11-19-12-17-13-20-18(14-19,21-17)16-9-5-2-6-10-16;5-3(6)1-2-4(7)8/h1,3-4,7-8,16-17H,2,5-6,9-14H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyTXLSMKZMMURDHF-WLHGVMLRSA-N
MW403.48 g/mol
LogP2.91
Rot. Bonds5

About 3-benzyl-5-cyclohexyl-6,8-dioxa-3-azabicyclo[3.2.1]octane;(E)-but-2-enedioic acid

3-benzyl-5-cyclohexyl-6,8-dioxa-3-azabicyclo[3.2.1]octane;(E)-but-2-enedioic acid (PubChem CID 6448238) has the molecular formula C22H29NO6 and a molecular weight of 403.48 g/mol. Its IUPAC name is 3-benzyl-5-cyclohexyl-6,8-dioxa-3-azabicyclo[3.2.1]octane;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name3-benzyl-5-cyclohexyl-6,8-dioxa-3-azabicyclo[3.2.1]octane;(E)-but-2-enedioic acid
PubChem CID6448238
Molecular FormulaC22H29NO6
Molecular Weight403.48 g/mol
Exact Mass403.20
IUPAC Name3-benzyl-5-cyclohexyl-6,8-dioxa-3-azabicyclo[3.2.1]octane;(E)-but-2-enedioic acid
SMILESO=C(O)/C=C/C(=O)O.c1ccc(CN2CC3COC(C4CCCCC4)(C2)O3)cc1
InChIInChI=1S/C18H25NO2.C4H4O4/c1-3-7-15(8-4-1)11-19-12-17-13-20-18(14-19,21-17)16-9-5-2-6-10-16;5-3(6)1-2-4(7)8/h1,3-4,7-8,16-17H,2,5-6,9-14H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyTXLSMKZMMURDHF-WLHGVMLRSA-N
XLogP2.91
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-cyclohexyl-6,8-dioxa-3-azabicyclo[3.2.1]octane;(E)-but-2-enedioic acid?
The IUPAC name of 3-benzyl-5-cyclohexyl-6,8-dioxa-3-azabicyclo[3.2.1]octane;(E)-but-2-enedioic acid (CID 6448238) is 3-benzyl-5-cyclohexyl-6,8-dioxa-3-azabicyclo[3.2.1]octane;(E)-but-2-enedioic acid.
What is the SMILES notation for 3-benzyl-5-cyclohexyl-6,8-dioxa-3-azabicyclo[3.2.1]octane;(E)-but-2-enedioic acid?
The canonical SMILES for 3-benzyl-5-cyclohexyl-6,8-dioxa-3-azabicyclo[3.2.1]octane;(E)-but-2-enedioic acid is O=C(O)/C=C/C(=O)O.c1ccc(CN2CC3COC(C4CCCCC4)(C2)O3)cc1.
What is the InChIKey of 3-benzyl-5-cyclohexyl-6,8-dioxa-3-azabicyclo[3.2.1]octane;(E)-but-2-enedioic acid?
The InChIKey is TXLSMKZMMURDHF-WLHGVMLRSA-N. The full InChI is InChI=1S/C18H25NO2.C4H4O4/c1-3-7-15(8-4-1)11-19-12-17-13-20-18(14-19,21-17)16-9-5-2-6-10-16;5-3(6)1-2-4(7)8/h1,3-4,7-8,16-17H,2,5-6,9-14H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 3-benzyl-5-cyclohexyl-6,8-dioxa-3-azabicyclo[3.2.1]octane;(E)-but-2-enedioic acid?
3-benzyl-5-cyclohexyl-6,8-dioxa-3-azabicyclo[3.2.1]octane;(E)-but-2-enedioic acid has a molecular weight of 403.48 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-cyclohexyl-6,8-dioxa-3-azabicyclo[3.2.1]octane;(E)-but-2-enedioic acid is sourced from PubChem (CID 6448238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).