(2R)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one

C13H18N2O — CID 69186107

IUPAC(2R)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one
SMILESCC(C)[C@@H](N)C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C13H18N2O/c1-9(2)12(14)13(16)15-7-10-5-3-4-6-11(10)8-15/h3-6,9,12H,7-8,14H2,1-2H3/t12-/m1/s1
InChIKeyUZCKUWGIMOUHBR-GFCCVEGCSA-N
MW218.30 g/mol
LogP1.51
Rot. Bonds2

About (2R)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one

(2R)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one (PubChem CID 69186107) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is (2R)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one
PubChem CID69186107
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name(2R)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one
SMILESCC(C)[C@@H](N)C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C13H18N2O/c1-9(2)12(14)13(16)15-7-10-5-3-4-6-11(10)8-15/h3-6,9,12H,7-8,14H2,1-2H3/t12-/m1/s1
InChIKeyUZCKUWGIMOUHBR-GFCCVEGCSA-N
XLogP1.51
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one
CID 62232341
(2R)-2-amino-1-(1,3-dihydroisoindol-2-yl)propan-1-one;hydrochloride
CID 91647685
(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)propan-1-one;hydrochloride
CID 91647686
2-amino-1-(1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one;hydrochloride
CID 119777884
1,4-bis(1,3-dihydroisoindol-2-yl)-2,3-dimethylbutane-1,4-dione
CID 119035210
(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3,3-dimethylbutan-1-one
CID 55049812
1-(1,3-dihydroisoindol-2-yl)-2-sulfanylpropan-1-one
CID 107028048
(2S)-2-amino-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-3-methylbutan-1-one;hydrochloride
CID 127023232
(2R,3S)-1-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxybutan-1-one
CID 143154451
(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)pentan-1-one
CID 94373290
3-(1,3-dihydroisoindol-2-yl)-2-methyl-3-oxopropanenitrile
CID 62231351
(2S)-2-amino-3-methyl-1-(4-phenylpiperidin-1-yl)butan-1-one
CID 61165041

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one?
The IUPAC name of (2R)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one (CID 69186107) is (2R)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one.
What is the SMILES notation for (2R)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one?
The canonical SMILES for (2R)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one is CC(C)[C@@H](N)C(=O)N1Cc2ccccc2C1.
What is the InChIKey of (2R)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one?
The InChIKey is UZCKUWGIMOUHBR-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H18N2O/c1-9(2)12(14)13(16)15-7-10-5-3-4-6-11(10)8-15/h3-6,9,12H,7-8,14H2,1-2H3/t12-/m1/s1.
What are the key properties of (2R)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one?
(2R)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one has a molecular weight of 218.30 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one is sourced from PubChem (CID 69186107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).