(2S,3R)-2-amino-1-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one

C14H19FN2O — CID 44560595

IUPAC(2S,3R)-2-amino-1-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one
SMILESCC[C@@H](C)[C@H](N)C(=O)N1Cc2cccc(F)c2C1
InChIInChI=1S/C14H19FN2O/c1-3-9(2)13(16)14(18)17-7-10-5-4-6-12(15)11(10)8-17/h4-6,9,13H,3,7-8,16H2,1-2H3/t9-,13+/m1/s1
InChIKeyWMTZTXQJZSAPGO-RNCFNFMXSA-N
MW250.32 g/mol
LogP2.04
Rot. Bonds3

About (2S,3R)-2-amino-1-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one

(2S,3R)-2-amino-1-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one (PubChem CID 44560595) has the molecular formula C14H19FN2O and a molecular weight of 250.32 g/mol. Its IUPAC name is (2S,3R)-2-amino-1-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one.

Molecular Properties

Compound Name(2S,3R)-2-amino-1-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one
PubChem CID44560595
Molecular FormulaC14H19FN2O
Molecular Weight250.32 g/mol
Exact Mass250.15
IUPAC Name(2S,3R)-2-amino-1-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one
SMILESCC[C@@H](C)[C@H](N)C(=O)N1Cc2cccc(F)c2C1
InChIInChI=1S/C14H19FN2O/c1-3-9(2)13(16)14(18)17-7-10-5-4-6-12(15)11(10)8-17/h4-6,9,13H,3,7-8,16H2,1-2H3/t9-,13+/m1/s1
InChIKeyWMTZTXQJZSAPGO-RNCFNFMXSA-N
XLogP2.04
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-1-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one?
The IUPAC name of (2S,3R)-2-amino-1-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one (CID 44560595) is (2S,3R)-2-amino-1-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one.
What is the SMILES notation for (2S,3R)-2-amino-1-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one?
The canonical SMILES for (2S,3R)-2-amino-1-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one is CC[C@@H](C)[C@H](N)C(=O)N1Cc2cccc(F)c2C1.
What is the InChIKey of (2S,3R)-2-amino-1-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one?
The InChIKey is WMTZTXQJZSAPGO-RNCFNFMXSA-N. The full InChI is InChI=1S/C14H19FN2O/c1-3-9(2)13(16)14(18)17-7-10-5-4-6-12(15)11(10)8-17/h4-6,9,13H,3,7-8,16H2,1-2H3/t9-,13+/m1/s1.
What are the key properties of (2S,3R)-2-amino-1-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one?
(2S,3R)-2-amino-1-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one has a molecular weight of 250.32 g/mol, XLogP of 2.04, 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-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one is sourced from PubChem (CID 44560595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).