(2S)-2-amino-1-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one

C13H17FN2O — CID 146400796

IUPAC(2S)-2-amino-1-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one
SMILESCC(C)[C@H](N)C(=O)N1Cc2ccc(F)cc2C1
InChIInChI=1S/C13H17FN2O/c1-8(2)12(15)13(17)16-6-9-3-4-11(14)5-10(9)7-16/h3-5,8,12H,6-7,15H2,1-2H3/t12-/m0/s1
InChIKeyHJMXEGGWHDPLCR-LBPRGKRZSA-N
MW236.29 g/mol
LogP1.65
Rot. Bonds2

About (2S)-2-amino-1-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one

(2S)-2-amino-1-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one (PubChem CID 146400796) has the molecular formula C13H17FN2O and a molecular weight of 236.29 g/mol. Its IUPAC name is (2S)-2-amino-1-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one
PubChem CID146400796
Molecular FormulaC13H17FN2O
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC Name(2S)-2-amino-1-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one
SMILESCC(C)[C@H](N)C(=O)N1Cc2ccc(F)cc2C1
InChIInChI=1S/C13H17FN2O/c1-8(2)12(15)13(17)16-6-9-3-4-11(14)5-10(9)7-16/h3-5,8,12H,6-7,15H2,1-2H3/t12-/m0/s1
InChIKeyHJMXEGGWHDPLCR-LBPRGKRZSA-N
XLogP1.65
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-Cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydro-1H-pyrrol-1-YL]-2-oxoethanamine
CID 6102824
2-{[(3S,5S)-5-{[(3S)-3-fluoropyrrolidin-1-yl]carbonyl}pyrrolidin-3-yl]carbonyl}-2,3-dihydro-1H-isoindole
CID 16223559
(2S)-2-Amino-2-cyclohexyl-1-(1,3-dihydro-2H-isoindol-2-YL)ethanone
CID 17751406
Ksp-IA
CID 24901494
1-Pyrrolidineacetamide, N-[(2-fluorophenyl)methyl]-|A-methyl-2,5-dioxo-, (|AR)-
CID 155213179
5-fluoro-2-{[(3S,5S)-5-(pyrrolidin-1-ylcarbonyl)pyrrolidin-3-yl]carbonyl}-2,3-dihydro-1H-isoindole
CID 23646016
2-{[(3S,5S)-5-{[(3R)-3-fluoropyrrolidin-1-yl]carbonyl}pyrrolidin-3-yl]carbonyl}-2,3-dihydro-1H-isoindole
CID 23646023
(2S,3S)-3-(4-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895801
L-valyl-L-proline benzylamide
CID 11645153
N-(1-phenylethyl)-2-(pyrrolidin-1-yl)acetamide
CID 17379650
(S)-3-fluoro-N-isobutyl-2-methyl-N-(pyrrolidin-3-yl)benzamide
CID 11323414
(S)-N-(biphenyl-2-ylmethyl)-N-(pyrrolidin-3-yl)isobutyramide
CID 11529874

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one (CID 146400796) is (2S)-2-amino-1-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one is CC(C)[C@H](N)C(=O)N1Cc2ccc(F)cc2C1.
What is the InChIKey of (2S)-2-amino-1-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one?
The InChIKey is HJMXEGGWHDPLCR-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17FN2O/c1-8(2)12(15)13(17)16-6-9-3-4-11(14)5-10(9)7-16/h3-5,8,12H,6-7,15H2,1-2H3/t12-/m0/s1.
What are the key properties of (2S)-2-amino-1-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one?
(2S)-2-amino-1-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one has a molecular weight of 236.29 g/mol, XLogP of 1.65, 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-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one is sourced from PubChem (CID 146400796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).