(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3,3-dimethylbutan-1-one

C14H20N2O — CID 55049812

IUPAC(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3,3-dimethylbutan-1-one
SMILESCC(C)(C)[C@H](N)C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C14H20N2O/c1-14(2,3)12(15)13(17)16-8-10-6-4-5-7-11(10)9-16/h4-7,12H,8-9,15H2,1-3H3/t12-/m1/s1
InChIKeyIHZSXZWSJIHJBC-GFCCVEGCSA-N
MW232.33 g/mol
LogP1.90
Rot. Bonds1

About (2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3,3-dimethylbutan-1-one

(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3,3-dimethylbutan-1-one (PubChem CID 55049812) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is (2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3,3-dimethylbutan-1-one
PubChem CID55049812
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3,3-dimethylbutan-1-one
SMILESCC(C)(C)[C@H](N)C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C14H20N2O/c1-14(2,3)12(15)13(17)16-8-10-6-4-5-7-11(10)9-16/h4-7,12H,8-9,15H2,1-3H3/t12-/m1/s1
InChIKeyIHZSXZWSJIHJBC-GFCCVEGCSA-N
XLogP1.90
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3,3-dimethylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3,3-dimethylbutan-1-one (CID 55049812) is (2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3,3-dimethylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3,3-dimethylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3,3-dimethylbutan-1-one is CC(C)(C)[C@H](N)C(=O)N1Cc2ccccc2C1.
What is the InChIKey of (2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3,3-dimethylbutan-1-one?
The InChIKey is IHZSXZWSJIHJBC-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H20N2O/c1-14(2,3)12(15)13(17)16-8-10-6-4-5-7-11(10)9-16/h4-7,12H,8-9,15H2,1-3H3/t12-/m1/s1.
What are the key properties of (2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3,3-dimethylbutan-1-one?
(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3,3-dimethylbutan-1-one has a molecular weight of 232.33 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3,3-dimethylbutan-1-one is sourced from PubChem (CID 55049812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).