5-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-3,3-difluorooxolan-2-one

C12H18F2N2O2 — CID 106493106

IUPAC5-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-3,3-difluorooxolan-2-one
SMILESO=C1OC(CN2C[C@@H]3CCCN[C@@H]3C2)CC1(F)F
InChIInChI=1S/C12H18F2N2O2/c13-12(14)4-9(18-11(12)17)6-16-5-8-2-1-3-15-10(8)7-16/h8-10,15H,1-7H2/t8-,9?,10+/m0/s1
InChIKeySIRMRBZJISAYCS-DJBFQZMMSA-N
MW260.28 g/mol
LogP0.62
Rot. Bonds2

About 5-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-3,3-difluorooxolan-2-one

5-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-3,3-difluorooxolan-2-one (PubChem CID 106493106) has the molecular formula C12H18F2N2O2 and a molecular weight of 260.28 g/mol. Its IUPAC name is 5-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-3,3-difluorooxolan-2-one.

Molecular Properties

Compound Name5-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-3,3-difluorooxolan-2-one
PubChem CID106493106
Molecular FormulaC12H18F2N2O2
Molecular Weight260.28 g/mol
Exact Mass260.13
IUPAC Name5-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-3,3-difluorooxolan-2-one
SMILESO=C1OC(CN2C[C@@H]3CCCN[C@@H]3C2)CC1(F)F
InChIInChI=1S/C12H18F2N2O2/c13-12(14)4-9(18-11(12)17)6-16-5-8-2-1-3-15-10(8)7-16/h8-10,15H,1-7H2/t8-,9?,10+/m0/s1
InChIKeySIRMRBZJISAYCS-DJBFQZMMSA-N
XLogP0.62
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.28
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-3,3-difluorooxolan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-3,3-difluorooxolan-2-one?
The IUPAC name of 5-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-3,3-difluorooxolan-2-one (CID 106493106) is 5-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-3,3-difluorooxolan-2-one.
What is the SMILES notation for 5-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-3,3-difluorooxolan-2-one?
The canonical SMILES for 5-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-3,3-difluorooxolan-2-one is O=C1OC(CN2C[C@@H]3CCCN[C@@H]3C2)CC1(F)F.
What is the InChIKey of 5-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-3,3-difluorooxolan-2-one?
The InChIKey is SIRMRBZJISAYCS-DJBFQZMMSA-N. The full InChI is InChI=1S/C12H18F2N2O2/c13-12(14)4-9(18-11(12)17)6-16-5-8-2-1-3-15-10(8)7-16/h8-10,15H,1-7H2/t8-,9?,10+/m0/s1.
What are the key properties of 5-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-3,3-difluorooxolan-2-one?
5-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-3,3-difluorooxolan-2-one has a molecular weight of 260.28 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-3,3-difluorooxolan-2-one is sourced from PubChem (CID 106493106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).