(E)-but-2-enedioic acid;(1R,5S)-4,8-dimethyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid

C14H19NO6 — CID 22865209

IUPAC(E)-but-2-enedioic acid;(1R,5S)-4,8-dimethyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid
SMILESCC1C=C(C(=O)O)[C@H]2CC[C@@H]1N2C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C10H15NO2.C4H4O4/c1-6-5-7(10(12)13)9-4-3-8(6)11(9)2;5-3(6)1-2-4(7)8/h5-6,8-9H,3-4H2,1-2H3,(H,12,13);1-2H,(H,5,6)(H,7,8)/b;2-1+/t6?,8-,9+;/m0./s1
InChIKeyVPPQRBLHYSIWSW-PIYOHDOKSA-N
MW297.31 g/mol
LogP0.82
Rot. Bonds3

About (E)-but-2-enedioic acid;(1R,5S)-4,8-dimethyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid

(E)-but-2-enedioic acid;(1R,5S)-4,8-dimethyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid (PubChem CID 22865209) has the molecular formula C14H19NO6 and a molecular weight of 297.31 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;(1R,5S)-4,8-dimethyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;(1R,5S)-4,8-dimethyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid
PubChem CID22865209
Molecular FormulaC14H19NO6
Molecular Weight297.31 g/mol
Exact Mass297.12
IUPAC Name(E)-but-2-enedioic acid;(1R,5S)-4,8-dimethyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid
SMILESCC1C=C(C(=O)O)[C@H]2CC[C@@H]1N2C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C10H15NO2.C4H4O4/c1-6-5-7(10(12)13)9-4-3-8(6)11(9)2;5-3(6)1-2-4(7)8/h5-6,8-9H,3-4H2,1-2H3,(H,12,13);1-2H,(H,5,6)(H,7,8)/b;2-1+/t6?,8-,9+;/m0./s1
InChIKeyVPPQRBLHYSIWSW-PIYOHDOKSA-N
XLogP0.82
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 50.82
H-Bond Donors ≤ 53
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;(1R,5S)-4,8-dimethyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid?
The IUPAC name of (E)-but-2-enedioic acid;(1R,5S)-4,8-dimethyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid (CID 22865209) is (E)-but-2-enedioic acid;(1R,5S)-4,8-dimethyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (E)-but-2-enedioic acid;(1R,5S)-4,8-dimethyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (E)-but-2-enedioic acid;(1R,5S)-4,8-dimethyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid is CC1C=C(C(=O)O)[C@H]2CC[C@@H]1N2C.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;(1R,5S)-4,8-dimethyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid?
The InChIKey is VPPQRBLHYSIWSW-PIYOHDOKSA-N. The full InChI is InChI=1S/C10H15NO2.C4H4O4/c1-6-5-7(10(12)13)9-4-3-8(6)11(9)2;5-3(6)1-2-4(7)8/h5-6,8-9H,3-4H2,1-2H3,(H,12,13);1-2H,(H,5,6)(H,7,8)/b;2-1+/t6?,8-,9+;/m0./s1.
What are the key properties of (E)-but-2-enedioic acid;(1R,5S)-4,8-dimethyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid?
(E)-but-2-enedioic acid;(1R,5S)-4,8-dimethyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid has a molecular weight of 297.31 g/mol, XLogP of 0.82, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;(1R,5S)-4,8-dimethyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22865209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).