3-(4-amino-3,3-dimethylpiperidin-1-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;hydrochloride

C13H23ClF3N3O — CID 120775548

IUPAC3-(4-amino-3,3-dimethylpiperidin-1-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;hydrochloride
SMILESCC1(C)CN(C2CCN(CC(F)(F)F)C2=O)CCC1N.Cl
InChIInChI=1S/C13H22F3N3O.ClH/c1-12(2)7-18(6-4-10(12)17)9-3-5-19(11(9)20)8-13(14,15)16;/h9-10H,3-8,17H2,1-2H3;1H
InChIKeyKVVIGPDXKICEAY-UHFFFAOYSA-N
MW329.79 g/mol
LogP1.63
Rot. Bonds2

About 3-(4-amino-3,3-dimethylpiperidin-1-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;hydrochloride

3-(4-amino-3,3-dimethylpiperidin-1-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;hydrochloride (PubChem CID 120775548) has the molecular formula C13H23ClF3N3O and a molecular weight of 329.79 g/mol. Its IUPAC name is 3-(4-amino-3,3-dimethylpiperidin-1-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;hydrochloride.

Molecular Properties

Compound Name3-(4-amino-3,3-dimethylpiperidin-1-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;hydrochloride
PubChem CID120775548
Molecular FormulaC13H23ClF3N3O
Molecular Weight329.79 g/mol
Exact Mass329.15
IUPAC Name3-(4-amino-3,3-dimethylpiperidin-1-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;hydrochloride
SMILESCC1(C)CN(C2CCN(CC(F)(F)F)C2=O)CCC1N.Cl
InChIInChI=1S/C13H22F3N3O.ClH/c1-12(2)7-18(6-4-10(12)17)9-3-5-19(11(9)20)8-13(14,15)16;/h9-10H,3-8,17H2,1-2H3;1H
InChIKeyKVVIGPDXKICEAY-UHFFFAOYSA-N
XLogP1.63
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3,3-dimethylpiperidin-1-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;hydrochloride?
The IUPAC name of 3-(4-amino-3,3-dimethylpiperidin-1-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;hydrochloride (CID 120775548) is 3-(4-amino-3,3-dimethylpiperidin-1-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;hydrochloride.
What is the SMILES notation for 3-(4-amino-3,3-dimethylpiperidin-1-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;hydrochloride?
The canonical SMILES for 3-(4-amino-3,3-dimethylpiperidin-1-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;hydrochloride is CC1(C)CN(C2CCN(CC(F)(F)F)C2=O)CCC1N.Cl.
What is the InChIKey of 3-(4-amino-3,3-dimethylpiperidin-1-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;hydrochloride?
The InChIKey is KVVIGPDXKICEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N3O.ClH/c1-12(2)7-18(6-4-10(12)17)9-3-5-19(11(9)20)8-13(14,15)16;/h9-10H,3-8,17H2,1-2H3;1H.
What are the key properties of 3-(4-amino-3,3-dimethylpiperidin-1-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;hydrochloride?
3-(4-amino-3,3-dimethylpiperidin-1-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;hydrochloride has a molecular weight of 329.79 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-3,3-dimethylpiperidin-1-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;hydrochloride is sourced from PubChem (CID 120775548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).