tert-butyl (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate

C25H29F3N4O5S — CID 11060710

IUPACtert-butyl (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate
SMILESC[C@@H]1C(=O)N(c2nc3ccc(OC(F)(F)F)cc3s2)[C@H]2CCN(C(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)[C@H]12
InChIInChI=1S/C25H29F3N4O5S/c1-13-19-16(9-11-31(19)21(34)17-6-5-10-30(17)23(35)37-24(2,3)4)32(20(13)33)22-29-15-8-7-14(12-18(15)38-22)36-25(26,27)28/h7-8,12-13,16-17,19H,5-6,9-11H2,1-4H3/t13-,16-,17-,19+/m0/s1
InChIKeyGGPFOEOAOGBEBJ-LZLXCTOHSA-N
MW554.59 g/mol
LogP4.55
Rot. Bonds3

About tert-butyl (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 11060710) has the molecular formula C25H29F3N4O5S and a molecular weight of 554.59 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate
PubChem CID11060710
Molecular FormulaC25H29F3N4O5S
Molecular Weight554.59 g/mol
Exact Mass554.18
IUPAC Nametert-butyl (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate
SMILESC[C@@H]1C(=O)N(c2nc3ccc(OC(F)(F)F)cc3s2)[C@H]2CCN(C(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)[C@H]12
InChIInChI=1S/C25H29F3N4O5S/c1-13-19-16(9-11-31(19)21(34)17-6-5-10-30(17)23(35)37-24(2,3)4)32(20(13)33)22-29-15-8-7-14(12-18(15)38-22)36-25(26,27)28/h7-8,12-13,16-17,19H,5-6,9-11H2,1-4H3/t13-,16-,17-,19+/m0/s1
InChIKeyGGPFOEOAOGBEBJ-LZLXCTOHSA-N
XLogP4.55
TPSA92.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.59
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate (CID 11060710) is tert-butyl (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate is C[C@@H]1C(=O)N(c2nc3ccc(OC(F)(F)F)cc3s2)[C@H]2CCN(C(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)[C@H]12.
What is the InChIKey of tert-butyl (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate?
The InChIKey is GGPFOEOAOGBEBJ-LZLXCTOHSA-N. The full InChI is InChI=1S/C25H29F3N4O5S/c1-13-19-16(9-11-31(19)21(34)17-6-5-10-30(17)23(35)37-24(2,3)4)32(20(13)33)22-29-15-8-7-14(12-18(15)38-22)36-25(26,27)28/h7-8,12-13,16-17,19H,5-6,9-11H2,1-4H3/t13-,16-,17-,19+/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 554.59 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 11060710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).