[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(3,3-difluoropiperidin-1-yl)methanone

C13H20F2N2O2 — CID 138010661

IUPAC[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(3,3-difluoropiperidin-1-yl)methanone
SMILESO=C(N1CCCC(F)(F)C1)[C@]12CNC[C@H]1CCOC2
InChIInChI=1S/C13H20F2N2O2/c14-13(15)3-1-4-17(8-13)11(18)12-7-16-6-10(12)2-5-19-9-12/h10,16H,1-9H2/t10-,12+/m1/s1
InChIKeyYZSIKIJVNYWCBY-PWSUYJOCSA-N
MW274.31 g/mol
LogP0.87
Rot. Bonds1

About [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(3,3-difluoropiperidin-1-yl)methanone

[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(3,3-difluoropiperidin-1-yl)methanone (PubChem CID 138010661) has the molecular formula C13H20F2N2O2 and a molecular weight of 274.31 g/mol. Its IUPAC name is [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(3,3-difluoropiperidin-1-yl)methanone.

Molecular Properties

Compound Name[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(3,3-difluoropiperidin-1-yl)methanone
PubChem CID138010661
Molecular FormulaC13H20F2N2O2
Molecular Weight274.31 g/mol
Exact Mass274.15
IUPAC Name[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(3,3-difluoropiperidin-1-yl)methanone
SMILESO=C(N1CCCC(F)(F)C1)[C@]12CNC[C@H]1CCOC2
InChIInChI=1S/C13H20F2N2O2/c14-13(15)3-1-4-17(8-13)11(18)12-7-16-6-10(12)2-5-19-9-12/h10,16H,1-9H2/t10-,12+/m1/s1
InChIKeyYZSIKIJVNYWCBY-PWSUYJOCSA-N
XLogP0.87
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(3,3-difluoropiperidin-1-yl)methanone 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 [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(3,3-difluoropiperidin-1-yl)methanone?
The IUPAC name of [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(3,3-difluoropiperidin-1-yl)methanone (CID 138010661) is [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(3,3-difluoropiperidin-1-yl)methanone.
What is the SMILES notation for [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(3,3-difluoropiperidin-1-yl)methanone?
The canonical SMILES for [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(3,3-difluoropiperidin-1-yl)methanone is O=C(N1CCCC(F)(F)C1)[C@]12CNC[C@H]1CCOC2.
What is the InChIKey of [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(3,3-difluoropiperidin-1-yl)methanone?
The InChIKey is YZSIKIJVNYWCBY-PWSUYJOCSA-N. The full InChI is InChI=1S/C13H20F2N2O2/c14-13(15)3-1-4-17(8-13)11(18)12-7-16-6-10(12)2-5-19-9-12/h10,16H,1-9H2/t10-,12+/m1/s1.
What are the key properties of [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(3,3-difluoropiperidin-1-yl)methanone?
[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(3,3-difluoropiperidin-1-yl)methanone has a molecular weight of 274.31 g/mol, XLogP of 0.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(3,3-difluoropiperidin-1-yl)methanone is sourced from PubChem (CID 138010661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).