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

C14H19FN2O — CID 24894026

IUPAC(2S,3R)-2-amino-1-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one
SMILESCC[C@@H](C)[C@H](N)C(=O)N1Cc2ccc(F)cc2C1
InChIInChI=1S/C14H19FN2O/c1-3-9(2)13(16)14(18)17-7-10-4-5-12(15)6-11(10)8-17/h4-6,9,13H,3,7-8,16H2,1-2H3/t9-,13+/m1/s1
InChIKeyMMZVCOZOFNZWBM-RNCFNFMXSA-N
MW250.32 g/mol
LogP2.04
Rot. Bonds3

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

(2S,3R)-2-amino-1-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one (PubChem CID 24894026) has the molecular formula C14H19FN2O and a molecular weight of 250.32 g/mol. Its IUPAC name is (2S,3R)-2-amino-1-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one.

Molecular Properties

Compound Name(2S,3R)-2-amino-1-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one
PubChem CID24894026
Molecular FormulaC14H19FN2O
Molecular Weight250.32 g/mol
Exact Mass250.15
IUPAC Name(2S,3R)-2-amino-1-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one
SMILESCC[C@@H](C)[C@H](N)C(=O)N1Cc2ccc(F)cc2C1
InChIInChI=1S/C14H19FN2O/c1-3-9(2)13(16)14(18)17-7-10-4-5-12(15)6-11(10)8-17/h4-6,9,13H,3,7-8,16H2,1-2H3/t9-,13+/m1/s1
InChIKeyMMZVCOZOFNZWBM-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

Analyze (2S,3R)-2-amino-1-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S)-1-Cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydro-1H-pyrrol-1-YL]-2-oxoethanamine
CID 6102824
Smac peptido-mimetic 1
CID 11200722
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)-1-[(2S)-2-[(2S)-2-aminobutanamido]-3-methylbutanoyl]-N-benzylpyrrolidine-2-carboxamide
CID 23646337
(2S,3S)-3-(4-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895801
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(2-methylphenyl)phenyl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895821
L-valyl-L-proline benzylamide
CID 11645153

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-1-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one?
The IUPAC name of (2S,3R)-2-amino-1-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one (CID 24894026) is (2S,3R)-2-amino-1-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one.
What is the SMILES notation for (2S,3R)-2-amino-1-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one?
The canonical SMILES for (2S,3R)-2-amino-1-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one is CC[C@@H](C)[C@H](N)C(=O)N1Cc2ccc(F)cc2C1.
What is the InChIKey of (2S,3R)-2-amino-1-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one?
The InChIKey is MMZVCOZOFNZWBM-RNCFNFMXSA-N. The full InChI is InChI=1S/C14H19FN2O/c1-3-9(2)13(16)14(18)17-7-10-4-5-12(15)6-11(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-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one?
(2S,3R)-2-amino-1-(5-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-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one is sourced from PubChem (CID 24894026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).