(2S,3R)-2-amino-1-(3-fluoroazetidin-1-yl)-3-methylpentan-1-one

C9H17FN2O — CID 21300098

IUPAC(2S,3R)-2-amino-1-(3-fluoroazetidin-1-yl)-3-methylpentan-1-one
SMILESCC[C@@H](C)[C@H](N)C(=O)N1CC(F)C1
InChIInChI=1S/C9H17FN2O/c1-3-6(2)8(11)9(13)12-4-7(10)5-12/h6-8H,3-5,11H2,1-2H3/t6-,8+/m1/s1
InChIKeyLFEGIHQIQLXHAJ-SVRRBLITSA-N
MW188.25 g/mol
LogP0.54
Rot. Bonds3

About (2S,3R)-2-amino-1-(3-fluoroazetidin-1-yl)-3-methylpentan-1-one

(2S,3R)-2-amino-1-(3-fluoroazetidin-1-yl)-3-methylpentan-1-one (PubChem CID 21300098) has the molecular formula C9H17FN2O and a molecular weight of 188.25 g/mol. Its IUPAC name is (2S,3R)-2-amino-1-(3-fluoroazetidin-1-yl)-3-methylpentan-1-one.

Molecular Properties

Compound Name(2S,3R)-2-amino-1-(3-fluoroazetidin-1-yl)-3-methylpentan-1-one
PubChem CID21300098
Molecular FormulaC9H17FN2O
Molecular Weight188.25 g/mol
Exact Mass188.13
IUPAC Name(2S,3R)-2-amino-1-(3-fluoroazetidin-1-yl)-3-methylpentan-1-one
SMILESCC[C@@H](C)[C@H](N)C(=O)N1CC(F)C1
InChIInChI=1S/C9H17FN2O/c1-3-6(2)8(11)9(13)12-4-7(10)5-12/h6-8H,3-5,11H2,1-2H3/t6-,8+/m1/s1
InChIKeyLFEGIHQIQLXHAJ-SVRRBLITSA-N
XLogP0.54
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Pyrrolidine, 1-[(2S,3R)-2-amino-3-methyl-1-oxopentyl]-
CID 9794073
(2S,3S)-2-amino-3-methyl-1-(pyrrolidin-1-yl)pentan-1-one
CID 9796352
(S)-2-Amino-2-cyclohexyl-1-(3-fluoro-azetidin-1-yl)-ethanone
CID 44403068
2-Amino-3-methyl-1-pyrrolidin-1-yl-pentan-1-one
CID 10130255
(2S,3S)-2-amino-1-(3-fluoropyrrolidin-1-yl)-3-methylpentan-1-one
CID 10584272
2-Amino-1-(3-fluoro-pyrrolidin-1-yl)-3-methyl-pentan-1-one
CID 44364126
(2S,3S)-2-Amino-N,N,3-trimethylpentanamide
CID 10678522
(2S,3S)-2-amino-3-methyl-1-(piperidin-1-yl)pentan-1-one
CID 10821833
3-Methyl-1-oxo-1-piperidin-1-ylpentan-2-aminium
CID 24692381
2-Amino-1-azetidin-1-yl-3-methyl-pentan-1-one
CID 9964212
(2S,3S)-2-amino-1-(azetidin-1-yl)-3-methylpentan-1-one
CID 10607253
2-Amino-3-methyl-pentanoic acid diethylamide
CID 17763521

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-1-(3-fluoroazetidin-1-yl)-3-methylpentan-1-one?
The IUPAC name of (2S,3R)-2-amino-1-(3-fluoroazetidin-1-yl)-3-methylpentan-1-one (CID 21300098) is (2S,3R)-2-amino-1-(3-fluoroazetidin-1-yl)-3-methylpentan-1-one.
What is the SMILES notation for (2S,3R)-2-amino-1-(3-fluoroazetidin-1-yl)-3-methylpentan-1-one?
The canonical SMILES for (2S,3R)-2-amino-1-(3-fluoroazetidin-1-yl)-3-methylpentan-1-one is CC[C@@H](C)[C@H](N)C(=O)N1CC(F)C1.
What is the InChIKey of (2S,3R)-2-amino-1-(3-fluoroazetidin-1-yl)-3-methylpentan-1-one?
The InChIKey is LFEGIHQIQLXHAJ-SVRRBLITSA-N. The full InChI is InChI=1S/C9H17FN2O/c1-3-6(2)8(11)9(13)12-4-7(10)5-12/h6-8H,3-5,11H2,1-2H3/t6-,8+/m1/s1.
What are the key properties of (2S,3R)-2-amino-1-(3-fluoroazetidin-1-yl)-3-methylpentan-1-one?
(2S,3R)-2-amino-1-(3-fluoroazetidin-1-yl)-3-methylpentan-1-one has a molecular weight of 188.25 g/mol, XLogP of 0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-1-(3-fluoroazetidin-1-yl)-3-methylpentan-1-one is sourced from PubChem (CID 21300098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).