(3S,5R)-3-amino-5-methylalumanyl-6-methylidene-1-(2,2,2-trifluoroethyl)piperidin-2-one

C9H14AlF3N2O — CID 162591192

IUPAC(3S,5R)-3-amino-5-methylalumanyl-6-methylidene-1-(2,2,2-trifluoroethyl)piperidin-2-one
SMILESC=C1[C@H]([AlH]C)C[C@H](N)C(=O)N1CC(F)(F)F
InChIInChI=1S/C8H10F3N2O.CH3.Al.H/c1-5-2-3-6(12)7(14)13(5)4-8(9,10)11;;;/h2,6H,1,3-4,12H2;1H3;;/t6-;;;/m0.../s1
InChIKeyGSZQEUFNNGZZCA-GSUNZCPGSA-N
MW250.20 g/mol
LogP0.90
Rot. Bonds2

About (3S,5R)-3-amino-5-methylalumanyl-6-methylidene-1-(2,2,2-trifluoroethyl)piperidin-2-one

(3S,5R)-3-amino-5-methylalumanyl-6-methylidene-1-(2,2,2-trifluoroethyl)piperidin-2-one (PubChem CID 162591192) has the molecular formula C9H14AlF3N2O and a molecular weight of 250.20 g/mol. Its IUPAC name is (3S,5R)-3-amino-5-methylalumanyl-6-methylidene-1-(2,2,2-trifluoroethyl)piperidin-2-one.

Molecular Properties

Compound Name(3S,5R)-3-amino-5-methylalumanyl-6-methylidene-1-(2,2,2-trifluoroethyl)piperidin-2-one
PubChem CID162591192
Molecular FormulaC9H14AlF3N2O
Molecular Weight250.20 g/mol
Exact Mass250.09
IUPAC Name(3S,5R)-3-amino-5-methylalumanyl-6-methylidene-1-(2,2,2-trifluoroethyl)piperidin-2-one
SMILESC=C1[C@H]([AlH]C)C[C@H](N)C(=O)N1CC(F)(F)F
InChIInChI=1S/C8H10F3N2O.CH3.Al.H/c1-5-2-3-6(12)7(14)13(5)4-8(9,10)11;;;/h2,6H,1,3-4,12H2;1H3;;/t6-;;;/m0.../s1
InChIKeyGSZQEUFNNGZZCA-GSUNZCPGSA-N
XLogP0.90
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.20
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-Methyl-3-(methylamino)-6-methylidenepiperidin-2-one
CID 171788476

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-amino-5-methylalumanyl-6-methylidene-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The IUPAC name of (3S,5R)-3-amino-5-methylalumanyl-6-methylidene-1-(2,2,2-trifluoroethyl)piperidin-2-one (CID 162591192) is (3S,5R)-3-amino-5-methylalumanyl-6-methylidene-1-(2,2,2-trifluoroethyl)piperidin-2-one.
What is the SMILES notation for (3S,5R)-3-amino-5-methylalumanyl-6-methylidene-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The canonical SMILES for (3S,5R)-3-amino-5-methylalumanyl-6-methylidene-1-(2,2,2-trifluoroethyl)piperidin-2-one is C=C1[C@H]([AlH]C)C[C@H](N)C(=O)N1CC(F)(F)F.
What is the InChIKey of (3S,5R)-3-amino-5-methylalumanyl-6-methylidene-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The InChIKey is GSZQEUFNNGZZCA-GSUNZCPGSA-N. The full InChI is InChI=1S/C8H10F3N2O.CH3.Al.H/c1-5-2-3-6(12)7(14)13(5)4-8(9,10)11;;;/h2,6H,1,3-4,12H2;1H3;;/t6-;;;/m0.../s1.
What are the key properties of (3S,5R)-3-amino-5-methylalumanyl-6-methylidene-1-(2,2,2-trifluoroethyl)piperidin-2-one?
(3S,5R)-3-amino-5-methylalumanyl-6-methylidene-1-(2,2,2-trifluoroethyl)piperidin-2-one has a molecular weight of 250.20 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-amino-5-methylalumanyl-6-methylidene-1-(2,2,2-trifluoroethyl)piperidin-2-one is sourced from PubChem (CID 162591192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).