(2S)-2-amino-1-(3,3-difluoroazetidin-1-yl)-3-methylbutan-1-one

C8H14F2N2O — CID 69460145

IUPAC(2S)-2-amino-1-(3,3-difluoroazetidin-1-yl)-3-methylbutan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CC(F)(F)C1
InChIInChI=1S/C8H14F2N2O/c1-5(2)6(11)7(13)12-3-8(9,10)4-12/h5-6H,3-4,11H2,1-2H3/t6-/m0/s1
InChIKeyKUDYWWXGMBGKQI-LURJTMIESA-N
MW192.21 g/mol
LogP0.45
Rot. Bonds2

About (2S)-2-amino-1-(3,3-difluoroazetidin-1-yl)-3-methylbutan-1-one

(2S)-2-amino-1-(3,3-difluoroazetidin-1-yl)-3-methylbutan-1-one (PubChem CID 69460145) has the molecular formula C8H14F2N2O and a molecular weight of 192.21 g/mol. Its IUPAC name is (2S)-2-amino-1-(3,3-difluoroazetidin-1-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-(3,3-difluoroazetidin-1-yl)-3-methylbutan-1-one
PubChem CID69460145
Molecular FormulaC8H14F2N2O
Molecular Weight192.21 g/mol
Exact Mass192.11
IUPAC Name(2S)-2-amino-1-(3,3-difluoroazetidin-1-yl)-3-methylbutan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CC(F)(F)C1
InChIInChI=1S/C8H14F2N2O/c1-5(2)6(11)7(13)12-3-8(9,10)4-12/h5-6H,3-4,11H2,1-2H3/t6-/m0/s1
InChIKeyKUDYWWXGMBGKQI-LURJTMIESA-N
XLogP0.45
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(3,3-difluoroazetidin-1-yl)-3-methylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-(3,3-difluoroazetidin-1-yl)-3-methylbutan-1-one (CID 69460145) is (2S)-2-amino-1-(3,3-difluoroazetidin-1-yl)-3-methylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-(3,3-difluoroazetidin-1-yl)-3-methylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-(3,3-difluoroazetidin-1-yl)-3-methylbutan-1-one is CC(C)[C@H](N)C(=O)N1CC(F)(F)C1.
What is the InChIKey of (2S)-2-amino-1-(3,3-difluoroazetidin-1-yl)-3-methylbutan-1-one?
The InChIKey is KUDYWWXGMBGKQI-LURJTMIESA-N. The full InChI is InChI=1S/C8H14F2N2O/c1-5(2)6(11)7(13)12-3-8(9,10)4-12/h5-6H,3-4,11H2,1-2H3/t6-/m0/s1.
What are the key properties of (2S)-2-amino-1-(3,3-difluoroazetidin-1-yl)-3-methylbutan-1-one?
(2S)-2-amino-1-(3,3-difluoroazetidin-1-yl)-3-methylbutan-1-one has a molecular weight of 192.21 g/mol, XLogP of 0.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(3,3-difluoroazetidin-1-yl)-3-methylbutan-1-one is sourced from PubChem (CID 69460145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).