(2S)-2-amino-3-methyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-1-one

C9H14F4N2O — CID 87843578

IUPAC(2S)-2-amino-3-methyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CC(F)(F)C(F)(F)C1
InChIInChI=1S/C9H14F4N2O/c1-5(2)6(14)7(16)15-3-8(10,11)9(12,13)4-15/h5-6H,3-4,14H2,1-2H3/t6-/m0/s1
InChIKeyGQMVJWFTKQWTCQ-LURJTMIESA-N
MW242.22 g/mol
LogP1.08
Rot. Bonds2

About (2S)-2-amino-3-methyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-1-one

(2S)-2-amino-3-methyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-1-one (PubChem CID 87843578) has the molecular formula C9H14F4N2O and a molecular weight of 242.22 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-1-one
PubChem CID87843578
Molecular FormulaC9H14F4N2O
Molecular Weight242.22 g/mol
Exact Mass242.10
IUPAC Name(2S)-2-amino-3-methyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CC(F)(F)C(F)(F)C1
InChIInChI=1S/C9H14F4N2O/c1-5(2)6(14)7(16)15-3-8(10,11)9(12,13)4-15/h5-6H,3-4,14H2,1-2H3/t6-/m0/s1
InChIKeyGQMVJWFTKQWTCQ-LURJTMIESA-N
XLogP1.08
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.22
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-1-one?
The IUPAC name of (2S)-2-amino-3-methyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-1-one (CID 87843578) is (2S)-2-amino-3-methyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-1-one.
What is the SMILES notation for (2S)-2-amino-3-methyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-1-one?
The canonical SMILES for (2S)-2-amino-3-methyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-1-one is CC(C)[C@H](N)C(=O)N1CC(F)(F)C(F)(F)C1.
What is the InChIKey of (2S)-2-amino-3-methyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-1-one?
The InChIKey is GQMVJWFTKQWTCQ-LURJTMIESA-N. The full InChI is InChI=1S/C9H14F4N2O/c1-5(2)6(14)7(16)15-3-8(10,11)9(12,13)4-15/h5-6H,3-4,14H2,1-2H3/t6-/m0/s1.
What are the key properties of (2S)-2-amino-3-methyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-1-one?
(2S)-2-amino-3-methyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-1-one has a molecular weight of 242.22 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-1-one is sourced from PubChem (CID 87843578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).