1-O-tert-butyl 2-O-[2-(9,9-difluoro-7-propan-2-ylfluoren-2-yl)-2-oxoethyl] 3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1,2-dicarboxylate;ethane

C33H41F2NO5 — CID 144527954

IUPAC1-O-tert-butyl 2-O-[2-(9,9-difluoro-7-propan-2-ylfluoren-2-yl)-2-oxoethyl] 3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1,2-dicarboxylate;ethane
SMILESCC.CC(C)c1ccc2c(c1)C(F)(F)c1cc(C(=O)COC(=O)C3CC4CCCC4N3C(=O)OC(C)(C)C)ccc1-2
InChIInChI=1S/C31H35F2NO5.C2H6/c1-17(2)18-9-11-21-22-12-10-20(14-24(22)31(32,33)23(21)13-18)27(35)16-38-28(36)26-15-19-7-6-8-25(19)34(26)29(37)39-30(3,4)5;1-2/h9-14,17,19,25-26H,6-8,15-16H2,1-5H3;1-2H3
InChIKeyQXAUUNUYIBDJBD-UHFFFAOYSA-N
MW569.69 g/mol
LogP7.86
Rot. Bonds5

About 1-O-tert-butyl 2-O-[2-(9,9-difluoro-7-propan-2-ylfluoren-2-yl)-2-oxoethyl] 3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1,2-dicarboxylate;ethane

1-O-tert-butyl 2-O-[2-(9,9-difluoro-7-propan-2-ylfluoren-2-yl)-2-oxoethyl] 3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1,2-dicarboxylate;ethane (PubChem CID 144527954) has the molecular formula C33H41F2NO5 and a molecular weight of 569.69 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-[2-(9,9-difluoro-7-propan-2-ylfluoren-2-yl)-2-oxoethyl] 3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1,2-dicarboxylate;ethane.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-[2-(9,9-difluoro-7-propan-2-ylfluoren-2-yl)-2-oxoethyl] 3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1,2-dicarboxylate;ethane
PubChem CID144527954
Molecular FormulaC33H41F2NO5
Molecular Weight569.69 g/mol
Exact Mass569.30
IUPAC Name1-O-tert-butyl 2-O-[2-(9,9-difluoro-7-propan-2-ylfluoren-2-yl)-2-oxoethyl] 3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1,2-dicarboxylate;ethane
SMILESCC.CC(C)c1ccc2c(c1)C(F)(F)c1cc(C(=O)COC(=O)C3CC4CCCC4N3C(=O)OC(C)(C)C)ccc1-2
InChIInChI=1S/C31H35F2NO5.C2H6/c1-17(2)18-9-11-21-22-12-10-20(14-24(22)31(32,33)23(21)13-18)27(35)16-38-28(36)26-15-19-7-6-8-25(19)34(26)29(37)39-30(3,4)5;1-2/h9-14,17,19,25-26H,6-8,15-16H2,1-5H3;1-2H3
InChIKeyQXAUUNUYIBDJBD-UHFFFAOYSA-N
XLogP7.86
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.69
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-O-tert-butyl 2-O-[2-(9,9-difluoro-7-propan-2-ylfluoren-2-yl)-2-oxoethyl] 3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1,2-dicarboxylate;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-[2-(9,9-difluoro-7-propan-2-ylfluoren-2-yl)-2-oxoethyl] 3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1,2-dicarboxylate;ethane?
The IUPAC name of 1-O-tert-butyl 2-O-[2-(9,9-difluoro-7-propan-2-ylfluoren-2-yl)-2-oxoethyl] 3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1,2-dicarboxylate;ethane (CID 144527954) is 1-O-tert-butyl 2-O-[2-(9,9-difluoro-7-propan-2-ylfluoren-2-yl)-2-oxoethyl] 3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1,2-dicarboxylate;ethane.
What is the SMILES notation for 1-O-tert-butyl 2-O-[2-(9,9-difluoro-7-propan-2-ylfluoren-2-yl)-2-oxoethyl] 3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1,2-dicarboxylate;ethane?
The canonical SMILES for 1-O-tert-butyl 2-O-[2-(9,9-difluoro-7-propan-2-ylfluoren-2-yl)-2-oxoethyl] 3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1,2-dicarboxylate;ethane is CC.CC(C)c1ccc2c(c1)C(F)(F)c1cc(C(=O)COC(=O)C3CC4CCCC4N3C(=O)OC(C)(C)C)ccc1-2.
What is the InChIKey of 1-O-tert-butyl 2-O-[2-(9,9-difluoro-7-propan-2-ylfluoren-2-yl)-2-oxoethyl] 3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1,2-dicarboxylate;ethane?
The InChIKey is QXAUUNUYIBDJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2NO5.C2H6/c1-17(2)18-9-11-21-22-12-10-20(14-24(22)31(32,33)23(21)13-18)27(35)16-38-28(36)26-15-19-7-6-8-25(19)34(26)29(37)39-30(3,4)5;1-2/h9-14,17,19,25-26H,6-8,15-16H2,1-5H3;1-2H3.
What are the key properties of 1-O-tert-butyl 2-O-[2-(9,9-difluoro-7-propan-2-ylfluoren-2-yl)-2-oxoethyl] 3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1,2-dicarboxylate;ethane?
1-O-tert-butyl 2-O-[2-(9,9-difluoro-7-propan-2-ylfluoren-2-yl)-2-oxoethyl] 3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1,2-dicarboxylate;ethane has a molecular weight of 569.69 g/mol, XLogP of 7.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-[2-(9,9-difluoro-7-propan-2-ylfluoren-2-yl)-2-oxoethyl] 3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1,2-dicarboxylate;ethane is sourced from PubChem (CID 144527954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).