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

C18H21F3N2O5S — CID 146119918

IUPAC(3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
SMILESCN1C(=O)[C@@H](OCC2CC2)[C@H]2CN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)C[C@H]21
InChIInChI=1S/C18H21F3N2O5S/c1-22-15-9-23(8-14(15)16(17(22)24)27-10-11-2-3-11)29(25,26)13-6-4-12(5-7-13)28-18(19,20)21/h4-7,11,14-16H,2-3,8-10H2,1H3/t14-,15+,16-/m0/s1
InChIKeyMEZKEJXBYBNBQC-XHSDSOJGSA-N
MW434.44 g/mol
LogP1.84
Rot. Bonds6

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

(3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one (PubChem CID 146119918) has the molecular formula C18H21F3N2O5S and a molecular weight of 434.44 g/mol. Its IUPAC name is (3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-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)-3-(cyclopropylmethoxy)-1-methyl-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
PubChem CID146119918
Molecular FormulaC18H21F3N2O5S
Molecular Weight434.44 g/mol
Exact Mass434.11
IUPAC Name(3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
SMILESCN1C(=O)[C@@H](OCC2CC2)[C@H]2CN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)C[C@H]21
InChIInChI=1S/C18H21F3N2O5S/c1-22-15-9-23(8-14(15)16(17(22)24)27-10-11-2-3-11)29(25,26)13-6-4-12(5-7-13)28-18(19,20)21/h4-7,11,14-16H,2-3,8-10H2,1H3/t14-,15+,16-/m0/s1
InChIKeyMEZKEJXBYBNBQC-XHSDSOJGSA-N
XLogP1.84
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-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)-3-(cyclopropylmethoxy)-1-methyl-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)-3-(cyclopropylmethoxy)-1-methyl-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one (CID 146119918) is (3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-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)-3-(cyclopropylmethoxy)-1-methyl-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)-3-(cyclopropylmethoxy)-1-methyl-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one is CN1C(=O)[C@@H](OCC2CC2)[C@H]2CN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)C[C@H]21.
What is the InChIKey of (3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
The InChIKey is MEZKEJXBYBNBQC-XHSDSOJGSA-N. The full InChI is InChI=1S/C18H21F3N2O5S/c1-22-15-9-23(8-14(15)16(17(22)24)27-10-11-2-3-11)29(25,26)13-6-4-12(5-7-13)28-18(19,20)21/h4-7,11,14-16H,2-3,8-10H2,1H3/t14-,15+,16-/m0/s1.
What are the key properties of (3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
(3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one has a molecular weight of 434.44 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one is sourced from PubChem (CID 146119918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).