(E)-but-2-enedioic acid;N,N-diethyl-3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxamide

C16H27N3O5 — CID 6509529

IUPAC(E)-but-2-enedioic acid;N,N-diethyl-3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
SMILESCCN(CC)C(=O)N1C2CCC1CN(C)C2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C12H23N3O.C4H4O4/c1-4-14(5-2)12(16)15-10-6-7-11(15)9-13(3)8-10;5-3(6)1-2-4(7)8/h10-11H,4-9H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyBEPHFAAMLACRIJ-WLHGVMLRSA-N
MW341.41 g/mol
LogP0.94
Rot. Bonds4

About (E)-but-2-enedioic acid;N,N-diethyl-3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxamide

(E)-but-2-enedioic acid;N,N-diethyl-3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 6509529) has the molecular formula C16H27N3O5 and a molecular weight of 341.41 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N,N-diethyl-3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N,N-diethyl-3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
PubChem CID6509529
Molecular FormulaC16H27N3O5
Molecular Weight341.41 g/mol
Exact Mass341.20
IUPAC Name(E)-but-2-enedioic acid;N,N-diethyl-3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
SMILESCCN(CC)C(=O)N1C2CCC1CN(C)C2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C12H23N3O.C4H4O4/c1-4-14(5-2)12(16)15-10-6-7-11(15)9-13(3)8-10;5-3(6)1-2-4(7)8/h10-11H,4-9H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyBEPHFAAMLACRIJ-WLHGVMLRSA-N
XLogP0.94
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (E)-but-2-enedioic acid;N,N-diethyl-3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?
The IUPAC name of (E)-but-2-enedioic acid;N,N-diethyl-3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxamide (CID 6509529) is (E)-but-2-enedioic acid;N,N-diethyl-3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxamide.
What is the SMILES notation for (E)-but-2-enedioic acid;N,N-diethyl-3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?
The canonical SMILES for (E)-but-2-enedioic acid;N,N-diethyl-3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxamide is CCN(CC)C(=O)N1C2CCC1CN(C)C2.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;N,N-diethyl-3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?
The InChIKey is BEPHFAAMLACRIJ-WLHGVMLRSA-N. The full InChI is InChI=1S/C12H23N3O.C4H4O4/c1-4-14(5-2)12(16)15-10-6-7-11(15)9-13(3)8-10;5-3(6)1-2-4(7)8/h10-11H,4-9H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;N,N-diethyl-3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?
(E)-but-2-enedioic acid;N,N-diethyl-3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 341.41 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;N,N-diethyl-3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 6509529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).