3-O-ethyl 3-O'-methyl 2'-amino-2-(2-ethoxy-2-oxoethyl)-5-oxospiro[1H-pyrrole-4,4'-chromene]-3,3'-dicarboxylate

C21H22N2O8 — CID 2969922

IUPAC3-O-ethyl 3-O'-methyl 2'-amino-2-(2-ethoxy-2-oxoethyl)-5-oxospiro[1H-pyrrole-4,4'-chromene]-3,3'-dicarboxylate
SMILESCCOC(=O)CC1=C(C(=O)OCC)C2(C(=O)N1)C(C(=O)OC)=C(N)Oc1ccccc12
InChIInChI=1S/C21H22N2O8/c1-4-29-14(24)10-12-15(19(26)30-5-2)21(20(27)23-12)11-8-6-7-9-13(11)31-17(22)16(21)18(25)28-3/h6-9H,4-5,10,22H2,1-3H3,(H,23,27)
InChIKeyAFMWWXJBFCYYSF-UHFFFAOYSA-N
MW430.41 g/mol
LogP0.56
Rot. Bonds6

About 3-O-ethyl 3-O'-methyl 2'-amino-2-(2-ethoxy-2-oxoethyl)-5-oxospiro[1H-pyrrole-4,4'-chromene]-3,3'-dicarboxylate

3-O-ethyl 3-O'-methyl 2'-amino-2-(2-ethoxy-2-oxoethyl)-5-oxospiro[1H-pyrrole-4,4'-chromene]-3,3'-dicarboxylate (PubChem CID 2969922) has the molecular formula C21H22N2O8 and a molecular weight of 430.41 g/mol. Its IUPAC name is 3-O-ethyl 3-O'-methyl 2'-amino-2-(2-ethoxy-2-oxoethyl)-5-oxospiro[1H-pyrrole-4,4'-chromene]-3,3'-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 3-O'-methyl 2'-amino-2-(2-ethoxy-2-oxoethyl)-5-oxospiro[1H-pyrrole-4,4'-chromene]-3,3'-dicarboxylate
PubChem CID2969922
Molecular FormulaC21H22N2O8
Molecular Weight430.41 g/mol
Exact Mass430.14
IUPAC Name3-O-ethyl 3-O'-methyl 2'-amino-2-(2-ethoxy-2-oxoethyl)-5-oxospiro[1H-pyrrole-4,4'-chromene]-3,3'-dicarboxylate
SMILESCCOC(=O)CC1=C(C(=O)OCC)C2(C(=O)N1)C(C(=O)OC)=C(N)Oc1ccccc12
InChIInChI=1S/C21H22N2O8/c1-4-29-14(24)10-12-15(19(26)30-5-2)21(20(27)23-12)11-8-6-7-9-13(11)31-17(22)16(21)18(25)28-3/h6-9H,4-5,10,22H2,1-3H3,(H,23,27)
InChIKeyAFMWWXJBFCYYSF-UHFFFAOYSA-N
XLogP0.56
TPSA143.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 3-O-ethyl 3-O'-methyl 2'-amino-2-(2-ethoxy-2-oxoethyl)-5-oxospiro[1H-pyrrole-4,4'-chromene]-3,3'-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 3-O'-methyl 2'-amino-2-(2-ethoxy-2-oxoethyl)-5-oxospiro[1H-pyrrole-4,4'-chromene]-3,3'-dicarboxylate?
The IUPAC name of 3-O-ethyl 3-O'-methyl 2'-amino-2-(2-ethoxy-2-oxoethyl)-5-oxospiro[1H-pyrrole-4,4'-chromene]-3,3'-dicarboxylate (CID 2969922) is 3-O-ethyl 3-O'-methyl 2'-amino-2-(2-ethoxy-2-oxoethyl)-5-oxospiro[1H-pyrrole-4,4'-chromene]-3,3'-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 3-O'-methyl 2'-amino-2-(2-ethoxy-2-oxoethyl)-5-oxospiro[1H-pyrrole-4,4'-chromene]-3,3'-dicarboxylate?
The canonical SMILES for 3-O-ethyl 3-O'-methyl 2'-amino-2-(2-ethoxy-2-oxoethyl)-5-oxospiro[1H-pyrrole-4,4'-chromene]-3,3'-dicarboxylate is CCOC(=O)CC1=C(C(=O)OCC)C2(C(=O)N1)C(C(=O)OC)=C(N)Oc1ccccc12.
What is the InChIKey of 3-O-ethyl 3-O'-methyl 2'-amino-2-(2-ethoxy-2-oxoethyl)-5-oxospiro[1H-pyrrole-4,4'-chromene]-3,3'-dicarboxylate?
The InChIKey is AFMWWXJBFCYYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O8/c1-4-29-14(24)10-12-15(19(26)30-5-2)21(20(27)23-12)11-8-6-7-9-13(11)31-17(22)16(21)18(25)28-3/h6-9H,4-5,10,22H2,1-3H3,(H,23,27).
What are the key properties of 3-O-ethyl 3-O'-methyl 2'-amino-2-(2-ethoxy-2-oxoethyl)-5-oxospiro[1H-pyrrole-4,4'-chromene]-3,3'-dicarboxylate?
3-O-ethyl 3-O'-methyl 2'-amino-2-(2-ethoxy-2-oxoethyl)-5-oxospiro[1H-pyrrole-4,4'-chromene]-3,3'-dicarboxylate has a molecular weight of 430.41 g/mol, XLogP of 0.56, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 3-O'-methyl 2'-amino-2-(2-ethoxy-2-oxoethyl)-5-oxospiro[1H-pyrrole-4,4'-chromene]-3,3'-dicarboxylate is sourced from PubChem (CID 2969922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).