1-(3-amino-1,1,1-trifluoropentan-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

C12H20F3N3O — CID 103194767

IUPAC1-(3-amino-1,1,1-trifluoropentan-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESCCC(N)C(N1CCCC2C(=O)NCC21)C(F)(F)F
InChIInChI=1S/C12H20F3N3O/c1-2-8(16)10(12(13,14)15)18-5-3-4-7-9(18)6-17-11(7)19/h7-10H,2-6,16H2,1H3,(H,17,19)
InChIKeyMJFZRSVJWATLLY-UHFFFAOYSA-N
MW279.31 g/mol
LogP0.87
Rot. Bonds3

About 1-(3-amino-1,1,1-trifluoropentan-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

1-(3-amino-1,1,1-trifluoropentan-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 103194767) has the molecular formula C12H20F3N3O and a molecular weight of 279.31 g/mol. Its IUPAC name is 1-(3-amino-1,1,1-trifluoropentan-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name1-(3-amino-1,1,1-trifluoropentan-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID103194767
Molecular FormulaC12H20F3N3O
Molecular Weight279.31 g/mol
Exact Mass279.16
IUPAC Name1-(3-amino-1,1,1-trifluoropentan-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESCCC(N)C(N1CCCC2C(=O)NCC21)C(F)(F)F
InChIInChI=1S/C12H20F3N3O/c1-2-8(16)10(12(13,14)15)18-5-3-4-7-9(18)6-17-11(7)19/h7-10H,2-6,16H2,1H3,(H,17,19)
InChIKeyMJFZRSVJWATLLY-UHFFFAOYSA-N
XLogP0.87
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(3-amino-1,1,1-trifluoropentan-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one with MolForge

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Related Compounds

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rac-(4aR,7aS)-octahydro-1H-pyrrolo(3,4-b)pyridin-5-one hydrochloride
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CID 127021229
N-[(3aR,7aS)-2-oxo-3,4,5,6,7,7a-hexahydro-1H-indol-3a-yl]-2-[1-(2,2-difluoroethyl)piperidin-4-yl]acetamide
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(5R)-5-[(4,4-difluoropiperidin-1-yl)methyl]-3,3-dimethylpyrrolidin-2-one
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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1,1,1-trifluoropentan-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 1-(3-amino-1,1,1-trifluoropentan-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (CID 103194767) is 1-(3-amino-1,1,1-trifluoropentan-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 1-(3-amino-1,1,1-trifluoropentan-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 1-(3-amino-1,1,1-trifluoropentan-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is CCC(N)C(N1CCCC2C(=O)NCC21)C(F)(F)F.
What is the InChIKey of 1-(3-amino-1,1,1-trifluoropentan-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is MJFZRSVJWATLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O/c1-2-8(16)10(12(13,14)15)18-5-3-4-7-9(18)6-17-11(7)19/h7-10H,2-6,16H2,1H3,(H,17,19).
What are the key properties of 1-(3-amino-1,1,1-trifluoropentan-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
1-(3-amino-1,1,1-trifluoropentan-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 279.31 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-1,1,1-trifluoropentan-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 103194767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).