methyl N-[7-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-9-oxofluoren-2-yl]carbamate;2,2,2-trifluoroacetic acid

C23H22F3N3O5 — CID 67164127

IUPACmethyl N-[7-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-9-oxofluoren-2-yl]carbamate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)Nc1ccc2c(c1)C(=O)c1cc(N3CC4CNCC4C3)ccc1-2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H21N3O3.C2HF3O2/c1-27-21(26)23-14-2-4-16-17-5-3-15(7-19(17)20(25)18(16)6-14)24-10-12-8-22-9-13(12)11-24;3-2(4,5)1(6)7/h2-7,12-13,22H,8-11H2,1H3,(H,23,26);(H,6,7)
InChIKeyLWPXUMZLAYSCPH-UHFFFAOYSA-N
MW477.44 g/mol
LogP3.37
Rot. Bonds2

About methyl N-[7-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-9-oxofluoren-2-yl]carbamate;2,2,2-trifluoroacetic acid

methyl N-[7-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-9-oxofluoren-2-yl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 67164127) has the molecular formula C23H22F3N3O5 and a molecular weight of 477.44 g/mol. Its IUPAC name is methyl N-[7-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-9-oxofluoren-2-yl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl N-[7-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-9-oxofluoren-2-yl]carbamate;2,2,2-trifluoroacetic acid
PubChem CID67164127
Molecular FormulaC23H22F3N3O5
Molecular Weight477.44 g/mol
Exact Mass477.15
IUPAC Namemethyl N-[7-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-9-oxofluoren-2-yl]carbamate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)Nc1ccc2c(c1)C(=O)c1cc(N3CC4CNCC4C3)ccc1-2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H21N3O3.C2HF3O2/c1-27-21(26)23-14-2-4-16-17-5-3-15(7-19(17)20(25)18(16)6-14)24-10-12-8-22-9-13(12)11-24;3-2(4,5)1(6)7/h2-7,12-13,22H,8-11H2,1H3,(H,23,26);(H,6,7)
InChIKeyLWPXUMZLAYSCPH-UHFFFAOYSA-N
XLogP3.37
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.44
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl N-[7-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-9-oxofluoren-2-yl]carbamate;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[7-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-9-oxofluoren-2-yl]carbamate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl N-[7-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-9-oxofluoren-2-yl]carbamate;2,2,2-trifluoroacetic acid (CID 67164127) is methyl N-[7-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-9-oxofluoren-2-yl]carbamate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl N-[7-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-9-oxofluoren-2-yl]carbamate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl N-[7-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-9-oxofluoren-2-yl]carbamate;2,2,2-trifluoroacetic acid is COC(=O)Nc1ccc2c(c1)C(=O)c1cc(N3CC4CNCC4C3)ccc1-2.O=C(O)C(F)(F)F.
What is the InChIKey of methyl N-[7-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-9-oxofluoren-2-yl]carbamate;2,2,2-trifluoroacetic acid?
The InChIKey is LWPXUMZLAYSCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3.C2HF3O2/c1-27-21(26)23-14-2-4-16-17-5-3-15(7-19(17)20(25)18(16)6-14)24-10-12-8-22-9-13(12)11-24;3-2(4,5)1(6)7/h2-7,12-13,22H,8-11H2,1H3,(H,23,26);(H,6,7).
What are the key properties of methyl N-[7-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-9-oxofluoren-2-yl]carbamate;2,2,2-trifluoroacetic acid?
methyl N-[7-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-9-oxofluoren-2-yl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 477.44 g/mol, XLogP of 3.37, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[7-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-9-oxofluoren-2-yl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67164127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).