(E)-but-2-enedioic acid;methyl (1R)-9-methyl-9-azabicyclo[4.2.1]non-2-ene-2-carboxylate

C15H21NO6 — CID 6442478

IUPAC(E)-but-2-enedioic acid;methyl (1R)-9-methyl-9-azabicyclo[4.2.1]non-2-ene-2-carboxylate
SMILESCOC(=O)C1=CCCC2CC[C@H]1N2C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C11H17NO2.C4H4O4/c1-12-8-4-3-5-9(11(13)14-2)10(12)7-6-8;5-3(6)1-2-4(7)8/h5,8,10H,3-4,6-7H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t8?,10-;/m1./s1
InChIKeyUTVFCNAKHOMUJX-GWOQDNFGSA-N
MW311.33 g/mol
LogP1.05
Rot. Bonds3

About (E)-but-2-enedioic acid;methyl (1R)-9-methyl-9-azabicyclo[4.2.1]non-2-ene-2-carboxylate

(E)-but-2-enedioic acid;methyl (1R)-9-methyl-9-azabicyclo[4.2.1]non-2-ene-2-carboxylate (PubChem CID 6442478) has the molecular formula C15H21NO6 and a molecular weight of 311.33 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;methyl (1R)-9-methyl-9-azabicyclo[4.2.1]non-2-ene-2-carboxylate.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;methyl (1R)-9-methyl-9-azabicyclo[4.2.1]non-2-ene-2-carboxylate
PubChem CID6442478
Molecular FormulaC15H21NO6
Molecular Weight311.33 g/mol
Exact Mass311.14
IUPAC Name(E)-but-2-enedioic acid;methyl (1R)-9-methyl-9-azabicyclo[4.2.1]non-2-ene-2-carboxylate
SMILESCOC(=O)C1=CCCC2CC[C@H]1N2C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C11H17NO2.C4H4O4/c1-12-8-4-3-5-9(11(13)14-2)10(12)7-6-8;5-3(6)1-2-4(7)8/h5,8,10H,3-4,6-7H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t8?,10-;/m1./s1
InChIKeyUTVFCNAKHOMUJX-GWOQDNFGSA-N
XLogP1.05
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 51.05
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 (E)-but-2-enedioic acid;methyl (1R)-9-methyl-9-azabicyclo[4.2.1]non-2-ene-2-carboxylate?
The IUPAC name of (E)-but-2-enedioic acid;methyl (1R)-9-methyl-9-azabicyclo[4.2.1]non-2-ene-2-carboxylate (CID 6442478) is (E)-but-2-enedioic acid;methyl (1R)-9-methyl-9-azabicyclo[4.2.1]non-2-ene-2-carboxylate.
What is the SMILES notation for (E)-but-2-enedioic acid;methyl (1R)-9-methyl-9-azabicyclo[4.2.1]non-2-ene-2-carboxylate?
The canonical SMILES for (E)-but-2-enedioic acid;methyl (1R)-9-methyl-9-azabicyclo[4.2.1]non-2-ene-2-carboxylate is COC(=O)C1=CCCC2CC[C@H]1N2C.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;methyl (1R)-9-methyl-9-azabicyclo[4.2.1]non-2-ene-2-carboxylate?
The InChIKey is UTVFCNAKHOMUJX-GWOQDNFGSA-N. The full InChI is InChI=1S/C11H17NO2.C4H4O4/c1-12-8-4-3-5-9(11(13)14-2)10(12)7-6-8;5-3(6)1-2-4(7)8/h5,8,10H,3-4,6-7H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t8?,10-;/m1./s1.
What are the key properties of (E)-but-2-enedioic acid;methyl (1R)-9-methyl-9-azabicyclo[4.2.1]non-2-ene-2-carboxylate?
(E)-but-2-enedioic acid;methyl (1R)-9-methyl-9-azabicyclo[4.2.1]non-2-ene-2-carboxylate has a molecular weight of 311.33 g/mol, XLogP of 1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;methyl (1R)-9-methyl-9-azabicyclo[4.2.1]non-2-ene-2-carboxylate is sourced from PubChem (CID 6442478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).