ethyl 1-(1,3-dioxoisoindol-2-yl)-3-methyl-4-(4-methyl-1,3-dioxetan-2-yl)pyrrole-2-carboxylate

C19H18N2O6 — CID 71024081

IUPACethyl 1-(1,3-dioxoisoindol-2-yl)-3-methyl-4-(4-methyl-1,3-dioxetan-2-yl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C2OC(C)O2)cn1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H18N2O6/c1-4-25-18(24)15-10(2)14(19-26-11(3)27-19)9-20(15)21-16(22)12-7-5-6-8-13(12)17(21)23/h5-9,11,19H,4H2,1-3H3
InChIKeyUMRHDVVRMSPFGG-UHFFFAOYSA-N
MW370.36 g/mol
LogP2.30
Rot. Bonds4

About ethyl 1-(1,3-dioxoisoindol-2-yl)-3-methyl-4-(4-methyl-1,3-dioxetan-2-yl)pyrrole-2-carboxylate

ethyl 1-(1,3-dioxoisoindol-2-yl)-3-methyl-4-(4-methyl-1,3-dioxetan-2-yl)pyrrole-2-carboxylate (PubChem CID 71024081) has the molecular formula C19H18N2O6 and a molecular weight of 370.36 g/mol. Its IUPAC name is ethyl 1-(1,3-dioxoisoindol-2-yl)-3-methyl-4-(4-methyl-1,3-dioxetan-2-yl)pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1,3-dioxoisoindol-2-yl)-3-methyl-4-(4-methyl-1,3-dioxetan-2-yl)pyrrole-2-carboxylate
PubChem CID71024081
Molecular FormulaC19H18N2O6
Molecular Weight370.36 g/mol
Exact Mass370.12
IUPAC Nameethyl 1-(1,3-dioxoisoindol-2-yl)-3-methyl-4-(4-methyl-1,3-dioxetan-2-yl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C2OC(C)O2)cn1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H18N2O6/c1-4-25-18(24)15-10(2)14(19-26-11(3)27-19)9-20(15)21-16(22)12-7-5-6-8-13(12)17(21)23/h5-9,11,19H,4H2,1-3H3
InChIKeyUMRHDVVRMSPFGG-UHFFFAOYSA-N
XLogP2.30
TPSA87.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1,3-dioxoisoindol-2-yl)-3-methyl-4-(4-methyl-1,3-dioxetan-2-yl)pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-(1,3-dioxoisoindol-2-yl)-3-methyl-4-(4-methyl-1,3-dioxetan-2-yl)pyrrole-2-carboxylate (CID 71024081) is ethyl 1-(1,3-dioxoisoindol-2-yl)-3-methyl-4-(4-methyl-1,3-dioxetan-2-yl)pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-(1,3-dioxoisoindol-2-yl)-3-methyl-4-(4-methyl-1,3-dioxetan-2-yl)pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-(1,3-dioxoisoindol-2-yl)-3-methyl-4-(4-methyl-1,3-dioxetan-2-yl)pyrrole-2-carboxylate is CCOC(=O)c1c(C)c(C2OC(C)O2)cn1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl 1-(1,3-dioxoisoindol-2-yl)-3-methyl-4-(4-methyl-1,3-dioxetan-2-yl)pyrrole-2-carboxylate?
The InChIKey is UMRHDVVRMSPFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O6/c1-4-25-18(24)15-10(2)14(19-26-11(3)27-19)9-20(15)21-16(22)12-7-5-6-8-13(12)17(21)23/h5-9,11,19H,4H2,1-3H3.
What are the key properties of ethyl 1-(1,3-dioxoisoindol-2-yl)-3-methyl-4-(4-methyl-1,3-dioxetan-2-yl)pyrrole-2-carboxylate?
ethyl 1-(1,3-dioxoisoindol-2-yl)-3-methyl-4-(4-methyl-1,3-dioxetan-2-yl)pyrrole-2-carboxylate has a molecular weight of 370.36 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1,3-dioxoisoindol-2-yl)-3-methyl-4-(4-methyl-1,3-dioxetan-2-yl)pyrrole-2-carboxylate is sourced from PubChem (CID 71024081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).