1-azatricyclo[3.3.1.13,7]decane;(E)-but-2-enedioic acid

C13H19NO4 — CID 162334908

IUPAC1-azatricyclo[3.3.1.13,7]decane;(E)-but-2-enedioic acid
SMILESC1C2CC3CC1CN(C2)C3.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C9H15N.C4H4O4/c1-7-2-9-3-8(1)5-10(4-7)6-9;5-3(6)1-2-4(7)8/h7-9H,1-6H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyIMHULEUOFBPWFL-WLHGVMLRSA-N
MW253.30 g/mol
LogP1.06
Rot. Bonds2

About 1-azatricyclo[3.3.1.13,7]decane;(E)-but-2-enedioic acid

1-azatricyclo[3.3.1.13,7]decane;(E)-but-2-enedioic acid (PubChem CID 162334908) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 1-azatricyclo[3.3.1.13,7]decane;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name1-azatricyclo[3.3.1.13,7]decane;(E)-but-2-enedioic acid
PubChem CID162334908
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name1-azatricyclo[3.3.1.13,7]decane;(E)-but-2-enedioic acid
SMILESC1C2CC3CC1CN(C2)C3.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C9H15N.C4H4O4/c1-7-2-9-3-8(1)5-10(4-7)6-9;5-3(6)1-2-4(7)8/h7-9H,1-6H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyIMHULEUOFBPWFL-WLHGVMLRSA-N
XLogP1.06
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1-azatricyclo[3.3.1.13,7]decane;(E)-but-2-enedioic acid?
The IUPAC name of 1-azatricyclo[3.3.1.13,7]decane;(E)-but-2-enedioic acid (CID 162334908) is 1-azatricyclo[3.3.1.13,7]decane;(E)-but-2-enedioic acid.
What is the SMILES notation for 1-azatricyclo[3.3.1.13,7]decane;(E)-but-2-enedioic acid?
The canonical SMILES for 1-azatricyclo[3.3.1.13,7]decane;(E)-but-2-enedioic acid is C1C2CC3CC1CN(C2)C3.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 1-azatricyclo[3.3.1.13,7]decane;(E)-but-2-enedioic acid?
The InChIKey is IMHULEUOFBPWFL-WLHGVMLRSA-N. The full InChI is InChI=1S/C9H15N.C4H4O4/c1-7-2-9-3-8(1)5-10(4-7)6-9;5-3(6)1-2-4(7)8/h7-9H,1-6H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 1-azatricyclo[3.3.1.13,7]decane;(E)-but-2-enedioic acid?
1-azatricyclo[3.3.1.13,7]decane;(E)-but-2-enedioic acid has a molecular weight of 253.30 g/mol, XLogP of 1.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azatricyclo[3.3.1.13,7]decane;(E)-but-2-enedioic acid is sourced from PubChem (CID 162334908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).