(4aR,7aS)-1-(1-ethyl-4,4-difluorocyclohexanecarbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

C16H24F2N2O2 — CID 139020717

IUPAC(4aR,7aS)-1-(1-ethyl-4,4-difluorocyclohexanecarbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESCCC1(C(=O)N2CCC[C@H]3C(=O)NC[C@H]32)CCC(F)(F)CC1
InChIInChI=1S/C16H24F2N2O2/c1-2-15(5-7-16(17,18)8-6-15)14(22)20-9-3-4-11-12(20)10-19-13(11)21/h11-12H,2-10H2,1H3,(H,19,21)/t11-,12-/m1/s1
InChIKeyZEXSPIZLSIUGFY-VXGBXAGGSA-N
MW314.38 g/mol
LogP2.33
Rot. Bonds2

About (4aR,7aS)-1-(1-ethyl-4,4-difluorocyclohexanecarbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

(4aR,7aS)-1-(1-ethyl-4,4-difluorocyclohexanecarbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 139020717) has the molecular formula C16H24F2N2O2 and a molecular weight of 314.38 g/mol. Its IUPAC name is (4aR,7aS)-1-(1-ethyl-4,4-difluorocyclohexanecarbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name(4aR,7aS)-1-(1-ethyl-4,4-difluorocyclohexanecarbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID139020717
Molecular FormulaC16H24F2N2O2
Molecular Weight314.38 g/mol
Exact Mass314.18
IUPAC Name(4aR,7aS)-1-(1-ethyl-4,4-difluorocyclohexanecarbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESCCC1(C(=O)N2CCC[C@H]3C(=O)NC[C@H]32)CCC(F)(F)CC1
InChIInChI=1S/C16H24F2N2O2/c1-2-15(5-7-16(17,18)8-6-15)14(22)20-9-3-4-11-12(20)10-19-13(11)21/h11-12H,2-10H2,1H3,(H,19,21)/t11-,12-/m1/s1
InChIKeyZEXSPIZLSIUGFY-VXGBXAGGSA-N
XLogP2.33
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aR,7aS)-1-(1-ethyl-4,4-difluorocyclohexanecarbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-1-(1-ethyl-4,4-difluorocyclohexanecarbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of (4aR,7aS)-1-(1-ethyl-4,4-difluorocyclohexanecarbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (CID 139020717) is (4aR,7aS)-1-(1-ethyl-4,4-difluorocyclohexanecarbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for (4aR,7aS)-1-(1-ethyl-4,4-difluorocyclohexanecarbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for (4aR,7aS)-1-(1-ethyl-4,4-difluorocyclohexanecarbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is CCC1(C(=O)N2CCC[C@H]3C(=O)NC[C@H]32)CCC(F)(F)CC1.
What is the InChIKey of (4aR,7aS)-1-(1-ethyl-4,4-difluorocyclohexanecarbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is ZEXSPIZLSIUGFY-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H24F2N2O2/c1-2-15(5-7-16(17,18)8-6-15)14(22)20-9-3-4-11-12(20)10-19-13(11)21/h11-12H,2-10H2,1H3,(H,19,21)/t11-,12-/m1/s1.
What are the key properties of (4aR,7aS)-1-(1-ethyl-4,4-difluorocyclohexanecarbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
(4aR,7aS)-1-(1-ethyl-4,4-difluorocyclohexanecarbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 314.38 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-1-(1-ethyl-4,4-difluorocyclohexanecarbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 139020717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).