5-O-tert-butyl 3-O-ethyl (3R,3aR,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3,3a,4-tetrahydro-1H-cyclopenta[c]quinoline-3,5-dicarboxylate

C29H32F5NO6S — CID 134488239

IUPAC5-O-tert-butyl 3-O-ethyl (3R,3aR,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3,3a,4-tetrahydro-1H-cyclopenta[c]quinoline-3,5-dicarboxylate
SMILESCCOC(=O)[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(C)(F)C(F)(F)F)cc3N(C(=O)OC(C)(C)C)C[C@@H]12
InChIInChI=1S/C29H32F5NO6S/c1-6-40-24(36)20-13-14-28(42(38,39)19-10-8-18(30)9-11-19)21-12-7-17(27(5,31)29(32,33)34)15-23(21)35(16-22(20)28)25(37)41-26(2,3)4/h7-12,15,20,22H,6,13-14,16H2,1-5H3/t20-,22+,27?,28-/m1/s1
InChIKeySYEHMFNEYDBFHY-CEZAENOCSA-N
MW617.63 g/mol
LogP6.59
Rot. Bonds5

About 5-O-tert-butyl 3-O-ethyl (3R,3aR,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3,3a,4-tetrahydro-1H-cyclopenta[c]quinoline-3,5-dicarboxylate

5-O-tert-butyl 3-O-ethyl (3R,3aR,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3,3a,4-tetrahydro-1H-cyclopenta[c]quinoline-3,5-dicarboxylate (PubChem CID 134488239) has the molecular formula C29H32F5NO6S and a molecular weight of 617.63 g/mol. Its IUPAC name is 5-O-tert-butyl 3-O-ethyl (3R,3aR,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3,3a,4-tetrahydro-1H-cyclopenta[c]quinoline-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 3-O-ethyl (3R,3aR,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3,3a,4-tetrahydro-1H-cyclopenta[c]quinoline-3,5-dicarboxylate
PubChem CID134488239
Molecular FormulaC29H32F5NO6S
Molecular Weight617.63 g/mol
Exact Mass617.19
IUPAC Name5-O-tert-butyl 3-O-ethyl (3R,3aR,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3,3a,4-tetrahydro-1H-cyclopenta[c]quinoline-3,5-dicarboxylate
SMILESCCOC(=O)[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(C)(F)C(F)(F)F)cc3N(C(=O)OC(C)(C)C)C[C@@H]12
InChIInChI=1S/C29H32F5NO6S/c1-6-40-24(36)20-13-14-28(42(38,39)19-10-8-18(30)9-11-19)21-12-7-17(27(5,31)29(32,33)34)15-23(21)35(16-22(20)28)25(37)41-26(2,3)4/h7-12,15,20,22H,6,13-14,16H2,1-5H3/t20-,22+,27?,28-/m1/s1
InChIKeySYEHMFNEYDBFHY-CEZAENOCSA-N
XLogP6.59
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.63
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 3-O-ethyl (3R,3aR,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3,3a,4-tetrahydro-1H-cyclopenta[c]quinoline-3,5-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 3-O-ethyl (3R,3aR,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3,3a,4-tetrahydro-1H-cyclopenta[c]quinoline-3,5-dicarboxylate (CID 134488239) is 5-O-tert-butyl 3-O-ethyl (3R,3aR,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3,3a,4-tetrahydro-1H-cyclopenta[c]quinoline-3,5-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 3-O-ethyl (3R,3aR,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3,3a,4-tetrahydro-1H-cyclopenta[c]quinoline-3,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 3-O-ethyl (3R,3aR,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3,3a,4-tetrahydro-1H-cyclopenta[c]quinoline-3,5-dicarboxylate is CCOC(=O)[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(C)(F)C(F)(F)F)cc3N(C(=O)OC(C)(C)C)C[C@@H]12.
What is the InChIKey of 5-O-tert-butyl 3-O-ethyl (3R,3aR,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3,3a,4-tetrahydro-1H-cyclopenta[c]quinoline-3,5-dicarboxylate?
The InChIKey is SYEHMFNEYDBFHY-CEZAENOCSA-N. The full InChI is InChI=1S/C29H32F5NO6S/c1-6-40-24(36)20-13-14-28(42(38,39)19-10-8-18(30)9-11-19)21-12-7-17(27(5,31)29(32,33)34)15-23(21)35(16-22(20)28)25(37)41-26(2,3)4/h7-12,15,20,22H,6,13-14,16H2,1-5H3/t20-,22+,27?,28-/m1/s1.
What are the key properties of 5-O-tert-butyl 3-O-ethyl (3R,3aR,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3,3a,4-tetrahydro-1H-cyclopenta[c]quinoline-3,5-dicarboxylate?
5-O-tert-butyl 3-O-ethyl (3R,3aR,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3,3a,4-tetrahydro-1H-cyclopenta[c]quinoline-3,5-dicarboxylate has a molecular weight of 617.63 g/mol, XLogP of 6.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 3-O-ethyl (3R,3aR,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3,3a,4-tetrahydro-1H-cyclopenta[c]quinoline-3,5-dicarboxylate is sourced from PubChem (CID 134488239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).