methyl (3aS,6aR)-6-(9H-fluoren-9-yl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate

C21H19NO4 — CID 91414850

IUPACmethyl (3aS,6aR)-6-(9H-fluoren-9-yl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate
SMILESCOC(=O)N1CC(C2c3ccccc3-c3ccccc32)[C@H]2OCC(=O)[C@H]21
InChIInChI=1S/C21H19NO4/c1-25-21(24)22-10-16(20-19(22)17(23)11-26-20)18-14-8-4-2-6-12(14)13-7-3-5-9-15(13)18/h2-9,16,18-20H,10-11H2,1H3/t16?,19-,20-/m1/s1
InChIKeyROQVKWOAPQQVDW-ODFWGIBRSA-N
MW349.39 g/mol
LogP2.83
Rot. Bonds1

About methyl (3aS,6aR)-6-(9H-fluoren-9-yl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate

methyl (3aS,6aR)-6-(9H-fluoren-9-yl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate (PubChem CID 91414850) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is methyl (3aS,6aR)-6-(9H-fluoren-9-yl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,6aR)-6-(9H-fluoren-9-yl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate
PubChem CID91414850
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Namemethyl (3aS,6aR)-6-(9H-fluoren-9-yl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate
SMILESCOC(=O)N1CC(C2c3ccccc3-c3ccccc32)[C@H]2OCC(=O)[C@H]21
InChIInChI=1S/C21H19NO4/c1-25-21(24)22-10-16(20-19(22)17(23)11-26-20)18-14-8-4-2-6-12(14)13-7-3-5-9-15(13)18/h2-9,16,18-20H,10-11H2,1H3/t16?,19-,20-/m1/s1
InChIKeyROQVKWOAPQQVDW-ODFWGIBRSA-N
XLogP2.83
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3aS,6aR)-6-(9H-fluoren-9-yl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate?
The IUPAC name of methyl (3aS,6aR)-6-(9H-fluoren-9-yl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate (CID 91414850) is methyl (3aS,6aR)-6-(9H-fluoren-9-yl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate.
What is the SMILES notation for methyl (3aS,6aR)-6-(9H-fluoren-9-yl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate?
The canonical SMILES for methyl (3aS,6aR)-6-(9H-fluoren-9-yl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate is COC(=O)N1CC(C2c3ccccc3-c3ccccc32)[C@H]2OCC(=O)[C@H]21.
What is the InChIKey of methyl (3aS,6aR)-6-(9H-fluoren-9-yl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate?
The InChIKey is ROQVKWOAPQQVDW-ODFWGIBRSA-N. The full InChI is InChI=1S/C21H19NO4/c1-25-21(24)22-10-16(20-19(22)17(23)11-26-20)18-14-8-4-2-6-12(14)13-7-3-5-9-15(13)18/h2-9,16,18-20H,10-11H2,1H3/t16?,19-,20-/m1/s1.
What are the key properties of methyl (3aS,6aR)-6-(9H-fluoren-9-yl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate?
methyl (3aS,6aR)-6-(9H-fluoren-9-yl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate has a molecular weight of 349.39 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,6aR)-6-(9H-fluoren-9-yl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate is sourced from PubChem (CID 91414850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).