3-(2,2-difluoroethoxy)-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propan-1-one

C12H20F2N2O2 — CID 103209593

IUPAC3-(2,2-difluoroethoxy)-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propan-1-one
SMILESCC1C2CNCC2CN1C(=O)CCOCC(F)F
InChIInChI=1S/C12H20F2N2O2/c1-8-10-5-15-4-9(10)6-16(8)12(17)2-3-18-7-11(13)14/h8-11,15H,2-7H2,1H3
InChIKeyWWUTUXIRWPDYDS-UHFFFAOYSA-N
MW262.30 g/mol
LogP0.72
Rot. Bonds5

About 3-(2,2-difluoroethoxy)-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propan-1-one

3-(2,2-difluoroethoxy)-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propan-1-one (PubChem CID 103209593) has the molecular formula C12H20F2N2O2 and a molecular weight of 262.30 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propan-1-one.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propan-1-one
PubChem CID103209593
Molecular FormulaC12H20F2N2O2
Molecular Weight262.30 g/mol
Exact Mass262.15
IUPAC Name3-(2,2-difluoroethoxy)-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propan-1-one
SMILESCC1C2CNCC2CN1C(=O)CCOCC(F)F
InChIInChI=1S/C12H20F2N2O2/c1-8-10-5-15-4-9(10)6-16(8)12(17)2-3-18-7-11(13)14/h8-11,15H,2-7H2,1H3
InChIKeyWWUTUXIRWPDYDS-UHFFFAOYSA-N
XLogP0.72
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethoxy)-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propan-1-one?
The IUPAC name of 3-(2,2-difluoroethoxy)-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propan-1-one (CID 103209593) is 3-(2,2-difluoroethoxy)-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propan-1-one.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propan-1-one?
The canonical SMILES for 3-(2,2-difluoroethoxy)-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propan-1-one is CC1C2CNCC2CN1C(=O)CCOCC(F)F.
What is the InChIKey of 3-(2,2-difluoroethoxy)-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propan-1-one?
The InChIKey is WWUTUXIRWPDYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2N2O2/c1-8-10-5-15-4-9(10)6-16(8)12(17)2-3-18-7-11(13)14/h8-11,15H,2-7H2,1H3.
What are the key properties of 3-(2,2-difluoroethoxy)-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propan-1-one?
3-(2,2-difluoroethoxy)-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propan-1-one has a molecular weight of 262.30 g/mol, XLogP of 0.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethoxy)-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propan-1-one is sourced from PubChem (CID 103209593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).