(E)-3-[6-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-2-pyridinyl]prop-2-enoic acid

C15H14N2O4 — CID 103552419

IUPAC(E)-3-[6-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-2-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(N2C(=O)C3CCC(C3)C2=O)n1
InChIInChI=1S/C15H14N2O4/c18-13(19)7-6-11-2-1-3-12(16-11)17-14(20)9-4-5-10(8-9)15(17)21/h1-3,6-7,9-10H,4-5,8H2,(H,18,19)/b7-6+
InChIKeyNZFZZSMHDDMQKV-VOTSOKGWSA-N
MW286.29 g/mol
LogP1.47
Rot. Bonds3

About (E)-3-[6-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-2-pyridinyl]prop-2-enoic acid

(E)-3-[6-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-2-pyridinyl]prop-2-enoic acid (PubChem CID 103552419) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is (E)-3-[6-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-2-pyridinyl]prop-2-enoic acid
PubChem CID103552419
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name(E)-3-[6-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-2-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(N2C(=O)C3CCC(C3)C2=O)n1
InChIInChI=1S/C15H14N2O4/c18-13(19)7-6-11-2-1-3-12(16-11)17-14(20)9-4-5-10(8-9)15(17)21/h1-3,6-7,9-10H,4-5,8H2,(H,18,19)/b7-6+
InChIKeyNZFZZSMHDDMQKV-VOTSOKGWSA-N
XLogP1.47
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-2-pyridinyl]prop-2-enoic acid (CID 103552419) is (E)-3-[6-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-2-pyridinyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(N2C(=O)C3CCC(C3)C2=O)n1.
What is the InChIKey of (E)-3-[6-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-2-pyridinyl]prop-2-enoic acid?
The InChIKey is NZFZZSMHDDMQKV-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H14N2O4/c18-13(19)7-6-11-2-1-3-12(16-11)17-14(20)9-4-5-10(8-9)15(17)21/h1-3,6-7,9-10H,4-5,8H2,(H,18,19)/b7-6+.
What are the key properties of (E)-3-[6-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-2-pyridinyl]prop-2-enoic acid?
(E)-3-[6-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-2-pyridinyl]prop-2-enoic acid has a molecular weight of 286.29 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 103552419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).