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

C21H24N2O6 — CID 7266668

IUPAC3-O-tert-butyl 3-O'-ethyl (4S)-2'-amino-2-methyl-5-oxospiro[1H-pyrrole-4,4'-chromene]-3,3'-dicarboxylate
SMILESCCOC(=O)C1=C(N)Oc2ccccc2[C@@]12C(=O)NC(C)=C2C(=O)OC(C)(C)C
InChIInChI=1S/C21H24N2O6/c1-6-27-17(24)15-16(22)28-13-10-8-7-9-12(13)21(15)14(11(2)23-19(21)26)18(25)29-20(3,4)5/h7-10H,6,22H2,1-5H3,(H,23,26)/t21-/m0/s1
InChIKeyMNXXYSYQZUBPJF-NRFANRHFSA-N
MW400.43 g/mol
LogP1.80
Rot. Bonds3

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

3-O-tert-butyl 3-O'-ethyl (4S)-2'-amino-2-methyl-5-oxospiro[1H-pyrrole-4,4'-chromene]-3,3'-dicarboxylate (PubChem CID 7266668) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is 3-O-tert-butyl 3-O'-ethyl (4S)-2'-amino-2-methyl-5-oxospiro[1H-pyrrole-4,4'-chromene]-3,3'-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 3-O'-ethyl (4S)-2'-amino-2-methyl-5-oxospiro[1H-pyrrole-4,4'-chromene]-3,3'-dicarboxylate
PubChem CID7266668
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name3-O-tert-butyl 3-O'-ethyl (4S)-2'-amino-2-methyl-5-oxospiro[1H-pyrrole-4,4'-chromene]-3,3'-dicarboxylate
SMILESCCOC(=O)C1=C(N)Oc2ccccc2[C@@]12C(=O)NC(C)=C2C(=O)OC(C)(C)C
InChIInChI=1S/C21H24N2O6/c1-6-27-17(24)15-16(22)28-13-10-8-7-9-12(13)21(15)14(11(2)23-19(21)26)18(25)29-20(3,4)5/h7-10H,6,22H2,1-5H3,(H,23,26)/t21-/m0/s1
InChIKeyMNXXYSYQZUBPJF-NRFANRHFSA-N
XLogP1.80
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-O-tert-butyl 3-O'-ethyl (4S)-2'-amino-2-methyl-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-tert-butyl 3-O'-ethyl (4S)-2'-amino-2-methyl-5-oxospiro[1H-pyrrole-4,4'-chromene]-3,3'-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 3-O'-ethyl (4S)-2'-amino-2-methyl-5-oxospiro[1H-pyrrole-4,4'-chromene]-3,3'-dicarboxylate (CID 7266668) is 3-O-tert-butyl 3-O'-ethyl (4S)-2'-amino-2-methyl-5-oxospiro[1H-pyrrole-4,4'-chromene]-3,3'-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 3-O'-ethyl (4S)-2'-amino-2-methyl-5-oxospiro[1H-pyrrole-4,4'-chromene]-3,3'-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 3-O'-ethyl (4S)-2'-amino-2-methyl-5-oxospiro[1H-pyrrole-4,4'-chromene]-3,3'-dicarboxylate is CCOC(=O)C1=C(N)Oc2ccccc2[C@@]12C(=O)NC(C)=C2C(=O)OC(C)(C)C.
What is the InChIKey of 3-O-tert-butyl 3-O'-ethyl (4S)-2'-amino-2-methyl-5-oxospiro[1H-pyrrole-4,4'-chromene]-3,3'-dicarboxylate?
The InChIKey is MNXXYSYQZUBPJF-NRFANRHFSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-6-27-17(24)15-16(22)28-13-10-8-7-9-12(13)21(15)14(11(2)23-19(21)26)18(25)29-20(3,4)5/h7-10H,6,22H2,1-5H3,(H,23,26)/t21-/m0/s1.
What are the key properties of 3-O-tert-butyl 3-O'-ethyl (4S)-2'-amino-2-methyl-5-oxospiro[1H-pyrrole-4,4'-chromene]-3,3'-dicarboxylate?
3-O-tert-butyl 3-O'-ethyl (4S)-2'-amino-2-methyl-5-oxospiro[1H-pyrrole-4,4'-chromene]-3,3'-dicarboxylate has a molecular weight of 400.43 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 3-O'-ethyl (4S)-2'-amino-2-methyl-5-oxospiro[1H-pyrrole-4,4'-chromene]-3,3'-dicarboxylate is sourced from PubChem (CID 7266668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).