1-O-tert-butyl 3-O-ethyl 6-(3-fluoro-4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydrocyclohepta[b]pyrrole-1,3-dicarboxylate

C24H28FNO6 — CID 20762219

IUPAC1-O-tert-butyl 3-O-ethyl 6-(3-fluoro-4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydrocyclohepta[b]pyrrole-1,3-dicarboxylate
SMILESCCOC(=O)c1cn(C(=O)OC(C)(C)C)c2c1C(=O)CC(c1ccc(OC)c(F)c1)CC2
InChIInChI=1S/C24H28FNO6/c1-6-31-22(28)16-13-26(23(29)32-24(2,3)4)18-9-7-15(12-19(27)21(16)18)14-8-10-20(30-5)17(25)11-14/h8,10-11,13,15H,6-7,9,12H2,1-5H3
InChIKeyODIAVSZFMSAQOV-UHFFFAOYSA-N
MW445.49 g/mol
LogP4.90
Rot. Bonds4

About 1-O-tert-butyl 3-O-ethyl 6-(3-fluoro-4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydrocyclohepta[b]pyrrole-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl 6-(3-fluoro-4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydrocyclohepta[b]pyrrole-1,3-dicarboxylate (PubChem CID 20762219) has the molecular formula C24H28FNO6 and a molecular weight of 445.49 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl 6-(3-fluoro-4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydrocyclohepta[b]pyrrole-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl 6-(3-fluoro-4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydrocyclohepta[b]pyrrole-1,3-dicarboxylate
PubChem CID20762219
Molecular FormulaC24H28FNO6
Molecular Weight445.49 g/mol
Exact Mass445.19
IUPAC Name1-O-tert-butyl 3-O-ethyl 6-(3-fluoro-4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydrocyclohepta[b]pyrrole-1,3-dicarboxylate
SMILESCCOC(=O)c1cn(C(=O)OC(C)(C)C)c2c1C(=O)CC(c1ccc(OC)c(F)c1)CC2
InChIInChI=1S/C24H28FNO6/c1-6-31-22(28)16-13-26(23(29)32-24(2,3)4)18-9-7-15(12-19(27)21(16)18)14-8-10-20(30-5)17(25)11-14/h8,10-11,13,15H,6-7,9,12H2,1-5H3
InChIKeyODIAVSZFMSAQOV-UHFFFAOYSA-N
XLogP4.90
TPSA83.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl 6-(3-fluoro-4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydrocyclohepta[b]pyrrole-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl 6-(3-fluoro-4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydrocyclohepta[b]pyrrole-1,3-dicarboxylate (CID 20762219) is 1-O-tert-butyl 3-O-ethyl 6-(3-fluoro-4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydrocyclohepta[b]pyrrole-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl 6-(3-fluoro-4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydrocyclohepta[b]pyrrole-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl 6-(3-fluoro-4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydrocyclohepta[b]pyrrole-1,3-dicarboxylate is CCOC(=O)c1cn(C(=O)OC(C)(C)C)c2c1C(=O)CC(c1ccc(OC)c(F)c1)CC2.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl 6-(3-fluoro-4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydrocyclohepta[b]pyrrole-1,3-dicarboxylate?
The InChIKey is ODIAVSZFMSAQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FNO6/c1-6-31-22(28)16-13-26(23(29)32-24(2,3)4)18-9-7-15(12-19(27)21(16)18)14-8-10-20(30-5)17(25)11-14/h8,10-11,13,15H,6-7,9,12H2,1-5H3.
What are the key properties of 1-O-tert-butyl 3-O-ethyl 6-(3-fluoro-4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydrocyclohepta[b]pyrrole-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl 6-(3-fluoro-4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydrocyclohepta[b]pyrrole-1,3-dicarboxylate has a molecular weight of 445.49 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-ethyl 6-(3-fluoro-4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydrocyclohepta[b]pyrrole-1,3-dicarboxylate is sourced from PubChem (CID 20762219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).