1-O-tert-butyl 2-O-(6-oxobenzo[c]chromen-3-yl) pyrrolidine-1,2-dicarboxylate

C23H23NO6 — CID 3824188

IUPAC1-O-tert-butyl 2-O-(6-oxobenzo[c]chromen-3-yl) pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)Oc1ccc2c(c1)oc(=O)c1ccccc12
InChIInChI=1S/C23H23NO6/c1-23(2,3)30-22(27)24-12-6-9-18(24)21(26)28-14-10-11-16-15-7-4-5-8-17(15)20(25)29-19(16)13-14/h4-5,7-8,10-11,13,18H,6,9,12H2,1-3H3
InChIKeyDUIZSHBYYXFBMU-UHFFFAOYSA-N
MW409.44 g/mol
LogP4.25
Rot. Bonds2

About 1-O-tert-butyl 2-O-(6-oxobenzo[c]chromen-3-yl) pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-(6-oxobenzo[c]chromen-3-yl) pyrrolidine-1,2-dicarboxylate (PubChem CID 3824188) has the molecular formula C23H23NO6 and a molecular weight of 409.44 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-(6-oxobenzo[c]chromen-3-yl) pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-(6-oxobenzo[c]chromen-3-yl) pyrrolidine-1,2-dicarboxylate
PubChem CID3824188
Molecular FormulaC23H23NO6
Molecular Weight409.44 g/mol
Exact Mass409.15
IUPAC Name1-O-tert-butyl 2-O-(6-oxobenzo[c]chromen-3-yl) pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)Oc1ccc2c(c1)oc(=O)c1ccccc12
InChIInChI=1S/C23H23NO6/c1-23(2,3)30-22(27)24-12-6-9-18(24)21(26)28-14-10-11-16-15-7-4-5-8-17(15)20(25)29-19(16)13-14/h4-5,7-8,10-11,13,18H,6,9,12H2,1-3H3
InChIKeyDUIZSHBYYXFBMU-UHFFFAOYSA-N
XLogP4.25
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 2-O-(6-oxobenzo[c]chromen-3-yl) pyrrolidine-1,2-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 1-O-tert-butyl 2-O-(6-oxobenzo[c]chromen-3-yl) pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-(6-oxobenzo[c]chromen-3-yl) pyrrolidine-1,2-dicarboxylate (CID 3824188) is 1-O-tert-butyl 2-O-(6-oxobenzo[c]chromen-3-yl) pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-(6-oxobenzo[c]chromen-3-yl) pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-(6-oxobenzo[c]chromen-3-yl) pyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1CCCC1C(=O)Oc1ccc2c(c1)oc(=O)c1ccccc12.
What is the InChIKey of 1-O-tert-butyl 2-O-(6-oxobenzo[c]chromen-3-yl) pyrrolidine-1,2-dicarboxylate?
The InChIKey is DUIZSHBYYXFBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO6/c1-23(2,3)30-22(27)24-12-6-9-18(24)21(26)28-14-10-11-16-15-7-4-5-8-17(15)20(25)29-19(16)13-14/h4-5,7-8,10-11,13,18H,6,9,12H2,1-3H3.
What are the key properties of 1-O-tert-butyl 2-O-(6-oxobenzo[c]chromen-3-yl) pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-(6-oxobenzo[c]chromen-3-yl) pyrrolidine-1,2-dicarboxylate has a molecular weight of 409.44 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-(6-oxobenzo[c]chromen-3-yl) pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 3824188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).