(3S,3aS,6aS)-1-benzyl-3-methoxy-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one

C21H21F3N2O5S — CID 146119840

IUPAC(3S,3aS,6aS)-1-benzyl-3-methoxy-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
SMILESCO[C@@H]1C(=O)N(Cc2ccccc2)[C@@H]2CN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)C[C@H]12
InChIInChI=1S/C21H21F3N2O5S/c1-30-19-17-12-25(13-18(17)26(20(19)27)11-14-5-3-2-4-6-14)32(28,29)16-9-7-15(8-10-16)31-21(22,23)24/h2-10,17-19H,11-13H2,1H3/t17-,18+,19-/m0/s1
InChIKeyDWNIJCARDGGUSB-OTWHNJEPSA-N
MW470.47 g/mol
LogP2.63
Rot. Bonds6

About (3S,3aS,6aS)-1-benzyl-3-methoxy-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one

(3S,3aS,6aS)-1-benzyl-3-methoxy-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one (PubChem CID 146119840) has the molecular formula C21H21F3N2O5S and a molecular weight of 470.47 g/mol. Its IUPAC name is (3S,3aS,6aS)-1-benzyl-3-methoxy-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one.

Molecular Properties

Compound Name(3S,3aS,6aS)-1-benzyl-3-methoxy-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
PubChem CID146119840
Molecular FormulaC21H21F3N2O5S
Molecular Weight470.47 g/mol
Exact Mass470.11
IUPAC Name(3S,3aS,6aS)-1-benzyl-3-methoxy-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
SMILESCO[C@@H]1C(=O)N(Cc2ccccc2)[C@@H]2CN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)C[C@H]12
InChIInChI=1S/C21H21F3N2O5S/c1-30-19-17-12-25(13-18(17)26(20(19)27)11-14-5-3-2-4-6-14)32(28,29)16-9-7-15(8-10-16)31-21(22,23)24/h2-10,17-19H,11-13H2,1H3/t17-,18+,19-/m0/s1
InChIKeyDWNIJCARDGGUSB-OTWHNJEPSA-N
XLogP2.63
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.47
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S,3aS,6aS)-1-benzyl-3-methoxy-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS)-1-benzyl-3-methoxy-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
The IUPAC name of (3S,3aS,6aS)-1-benzyl-3-methoxy-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one (CID 146119840) is (3S,3aS,6aS)-1-benzyl-3-methoxy-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one.
What is the SMILES notation for (3S,3aS,6aS)-1-benzyl-3-methoxy-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
The canonical SMILES for (3S,3aS,6aS)-1-benzyl-3-methoxy-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one is CO[C@@H]1C(=O)N(Cc2ccccc2)[C@@H]2CN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)C[C@H]12.
What is the InChIKey of (3S,3aS,6aS)-1-benzyl-3-methoxy-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
The InChIKey is DWNIJCARDGGUSB-OTWHNJEPSA-N. The full InChI is InChI=1S/C21H21F3N2O5S/c1-30-19-17-12-25(13-18(17)26(20(19)27)11-14-5-3-2-4-6-14)32(28,29)16-9-7-15(8-10-16)31-21(22,23)24/h2-10,17-19H,11-13H2,1H3/t17-,18+,19-/m0/s1.
What are the key properties of (3S,3aS,6aS)-1-benzyl-3-methoxy-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
(3S,3aS,6aS)-1-benzyl-3-methoxy-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one has a molecular weight of 470.47 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aS)-1-benzyl-3-methoxy-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one is sourced from PubChem (CID 146119840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).