1-O-tert-butyl 2-O-(4-methyl-6-oxobenzo[c]chromen-3-yl) pyrrolidine-1,2-dicarboxylate

C24H25NO6 — CID 4318627

IUPAC1-O-tert-butyl 2-O-(4-methyl-6-oxobenzo[c]chromen-3-yl) pyrrolidine-1,2-dicarboxylate
SMILESCc1c(OC(=O)C2CCCN2C(=O)OC(C)(C)C)ccc2c1oc(=O)c1ccccc12
InChIInChI=1S/C24H25NO6/c1-14-19(12-11-16-15-8-5-6-9-17(15)21(26)30-20(14)16)29-22(27)18-10-7-13-25(18)23(28)31-24(2,3)4/h5-6,8-9,11-12,18H,7,10,13H2,1-4H3
InChIKeyVKCDXFXQZRWLNU-UHFFFAOYSA-N
MW423.47 g/mol
LogP4.56
Rot. Bonds2

About 1-O-tert-butyl 2-O-(4-methyl-6-oxobenzo[c]chromen-3-yl) pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-(4-methyl-6-oxobenzo[c]chromen-3-yl) pyrrolidine-1,2-dicarboxylate (PubChem CID 4318627) has the molecular formula C24H25NO6 and a molecular weight of 423.47 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-(4-methyl-6-oxobenzo[c]chromen-3-yl) pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-(4-methyl-6-oxobenzo[c]chromen-3-yl) pyrrolidine-1,2-dicarboxylate
PubChem CID4318627
Molecular FormulaC24H25NO6
Molecular Weight423.47 g/mol
Exact Mass423.17
IUPAC Name1-O-tert-butyl 2-O-(4-methyl-6-oxobenzo[c]chromen-3-yl) pyrrolidine-1,2-dicarboxylate
SMILESCc1c(OC(=O)C2CCCN2C(=O)OC(C)(C)C)ccc2c1oc(=O)c1ccccc12
InChIInChI=1S/C24H25NO6/c1-14-19(12-11-16-15-8-5-6-9-17(15)21(26)30-20(14)16)29-22(27)18-10-7-13-25(18)23(28)31-24(2,3)4/h5-6,8-9,11-12,18H,7,10,13H2,1-4H3
InChIKeyVKCDXFXQZRWLNU-UHFFFAOYSA-N
XLogP4.56
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 54.56
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-(4-methyl-6-oxobenzo[c]chromen-3-yl) pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-(4-methyl-6-oxobenzo[c]chromen-3-yl) pyrrolidine-1,2-dicarboxylate (CID 4318627) is 1-O-tert-butyl 2-O-(4-methyl-6-oxobenzo[c]chromen-3-yl) pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-(4-methyl-6-oxobenzo[c]chromen-3-yl) pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-(4-methyl-6-oxobenzo[c]chromen-3-yl) pyrrolidine-1,2-dicarboxylate is Cc1c(OC(=O)C2CCCN2C(=O)OC(C)(C)C)ccc2c1oc(=O)c1ccccc12.
What is the InChIKey of 1-O-tert-butyl 2-O-(4-methyl-6-oxobenzo[c]chromen-3-yl) pyrrolidine-1,2-dicarboxylate?
The InChIKey is VKCDXFXQZRWLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO6/c1-14-19(12-11-16-15-8-5-6-9-17(15)21(26)30-20(14)16)29-22(27)18-10-7-13-25(18)23(28)31-24(2,3)4/h5-6,8-9,11-12,18H,7,10,13H2,1-4H3.
What are the key properties of 1-O-tert-butyl 2-O-(4-methyl-6-oxobenzo[c]chromen-3-yl) pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-(4-methyl-6-oxobenzo[c]chromen-3-yl) pyrrolidine-1,2-dicarboxylate has a molecular weight of 423.47 g/mol, XLogP of 4.56, 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-(4-methyl-6-oxobenzo[c]chromen-3-yl) pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 4318627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).