(2S,3aS,8aS)-3a-methyl-2-(trifluoromethyl)-1,2,3,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one

C11H16F3NO — CID 82017421

IUPAC(2S,3aS,8aS)-3a-methyl-2-(trifluoromethyl)-1,2,3,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one
SMILESC[C@]12C[C@@H](C(F)(F)F)N[C@H]1CCCCC2=O
InChIInChI=1S/C11H16F3NO/c1-10-6-8(11(12,13)14)15-7(10)4-2-3-5-9(10)16/h7-8,15H,2-6H2,1H3/t7-,8-,10-/m0/s1
InChIKeyUWCPMFUPOJQSHK-NRPADANISA-N
MW235.25 g/mol
LogP2.43
Rot. Bonds

About (2S,3aS,8aS)-3a-methyl-2-(trifluoromethyl)-1,2,3,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one

(2S,3aS,8aS)-3a-methyl-2-(trifluoromethyl)-1,2,3,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one (PubChem CID 82017421) has the molecular formula C11H16F3NO and a molecular weight of 235.25 g/mol. Its IUPAC name is (2S,3aS,8aS)-3a-methyl-2-(trifluoromethyl)-1,2,3,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one.

Molecular Properties

Compound Name(2S,3aS,8aS)-3a-methyl-2-(trifluoromethyl)-1,2,3,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one
PubChem CID82017421
Molecular FormulaC11H16F3NO
Molecular Weight235.25 g/mol
Exact Mass235.12
IUPAC Name(2S,3aS,8aS)-3a-methyl-2-(trifluoromethyl)-1,2,3,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one
SMILESC[C@]12C[C@@H](C(F)(F)F)N[C@H]1CCCCC2=O
InChIInChI=1S/C11H16F3NO/c1-10-6-8(11(12,13)14)15-7(10)4-2-3-5-9(10)16/h7-8,15H,2-6H2,1H3/t7-,8-,10-/m0/s1
InChIKeyUWCPMFUPOJQSHK-NRPADANISA-N
XLogP2.43
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,8aS)-3a-methyl-2-(trifluoromethyl)-1,2,3,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one?
The IUPAC name of (2S,3aS,8aS)-3a-methyl-2-(trifluoromethyl)-1,2,3,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one (CID 82017421) is (2S,3aS,8aS)-3a-methyl-2-(trifluoromethyl)-1,2,3,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one.
What is the SMILES notation for (2S,3aS,8aS)-3a-methyl-2-(trifluoromethyl)-1,2,3,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one?
The canonical SMILES for (2S,3aS,8aS)-3a-methyl-2-(trifluoromethyl)-1,2,3,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one is C[C@]12C[C@@H](C(F)(F)F)N[C@H]1CCCCC2=O.
What is the InChIKey of (2S,3aS,8aS)-3a-methyl-2-(trifluoromethyl)-1,2,3,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one?
The InChIKey is UWCPMFUPOJQSHK-NRPADANISA-N. The full InChI is InChI=1S/C11H16F3NO/c1-10-6-8(11(12,13)14)15-7(10)4-2-3-5-9(10)16/h7-8,15H,2-6H2,1H3/t7-,8-,10-/m0/s1.
What are the key properties of (2S,3aS,8aS)-3a-methyl-2-(trifluoromethyl)-1,2,3,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one?
(2S,3aS,8aS)-3a-methyl-2-(trifluoromethyl)-1,2,3,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one has a molecular weight of 235.25 g/mol, XLogP of 2.43, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,8aS)-3a-methyl-2-(trifluoromethyl)-1,2,3,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one is sourced from PubChem (CID 82017421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).