3-[(E)-[1-(1-methylpyridin-1-ium-3-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C19H19N3O4 — CID 142640456

IUPAC3-[(E)-[1-(1-methylpyridin-1-ium-3-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESC[n+]1cccc(N2CC/C(=C\C3=C(C(=O)[O-])N4C(=O)CC4CC3)C2=O)c1
InChIInChI=1S/C19H19N3O4/c1-20-7-2-3-15(11-20)21-8-6-13(18(21)24)9-12-4-5-14-10-16(23)22(14)17(12)19(25)26/h2-3,7,9,11,14H,4-6,8,10H2,1H3/b13-9+
InChIKeyADTUYKDLHMNRKI-UKTHLTGXSA-N
MW353.38 g/mol
LogP-0.43
Rot. Bonds3

About 3-[(E)-[1-(1-methylpyridin-1-ium-3-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

3-[(E)-[1-(1-methylpyridin-1-ium-3-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 142640456) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is 3-[(E)-[1-(1-methylpyridin-1-ium-3-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name3-[(E)-[1-(1-methylpyridin-1-ium-3-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID142640456
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Name3-[(E)-[1-(1-methylpyridin-1-ium-3-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESC[n+]1cccc(N2CC/C(=C\C3=C(C(=O)[O-])N4C(=O)CC4CC3)C2=O)c1
InChIInChI=1S/C19H19N3O4/c1-20-7-2-3-15(11-20)21-8-6-13(18(21)24)9-12-4-5-14-10-16(23)22(14)17(12)19(25)26/h2-3,7,9,11,14H,4-6,8,10H2,1H3/b13-9+
InChIKeyADTUYKDLHMNRKI-UKTHLTGXSA-N
XLogP-0.43
TPSA84.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 5-0.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-[1-(1-methylpyridin-1-ium-3-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of 3-[(E)-[1-(1-methylpyridin-1-ium-3-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 142640456) is 3-[(E)-[1-(1-methylpyridin-1-ium-3-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for 3-[(E)-[1-(1-methylpyridin-1-ium-3-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for 3-[(E)-[1-(1-methylpyridin-1-ium-3-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C[n+]1cccc(N2CC/C(=C\C3=C(C(=O)[O-])N4C(=O)CC4CC3)C2=O)c1.
What is the InChIKey of 3-[(E)-[1-(1-methylpyridin-1-ium-3-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is ADTUYKDLHMNRKI-UKTHLTGXSA-N. The full InChI is InChI=1S/C19H19N3O4/c1-20-7-2-3-15(11-20)21-8-6-13(18(21)24)9-12-4-5-14-10-16(23)22(14)17(12)19(25)26/h2-3,7,9,11,14H,4-6,8,10H2,1H3/b13-9+.
What are the key properties of 3-[(E)-[1-(1-methylpyridin-1-ium-3-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
3-[(E)-[1-(1-methylpyridin-1-ium-3-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 353.38 g/mol, XLogP of -0.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-[1-(1-methylpyridin-1-ium-3-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 142640456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).