(2R,3S)-1-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxybutan-1-one

C12H15NO3 — CID 143154451

IUPAC(2R,3S)-1-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxybutan-1-one
SMILESC[C@H](O)[C@@H](O)C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C12H15NO3/c1-8(14)11(15)12(16)13-6-9-4-2-3-5-10(9)7-13/h2-5,8,11,14-15H,6-7H2,1H3/t8-,11+/m0/s1
InChIKeyRELFJSYTSCQNRE-GZMMTYOYSA-N
MW221.26 g/mol
LogP0.27
Rot. Bonds2

About (2R,3S)-1-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxybutan-1-one

(2R,3S)-1-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxybutan-1-one (PubChem CID 143154451) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is (2R,3S)-1-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxybutan-1-one.

Molecular Properties

Compound Name(2R,3S)-1-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxybutan-1-one
PubChem CID143154451
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name(2R,3S)-1-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxybutan-1-one
SMILESC[C@H](O)[C@@H](O)C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C12H15NO3/c1-8(14)11(15)12(16)13-6-9-4-2-3-5-10(9)7-13/h2-5,8,11,14-15H,6-7H2,1H3/t8-,11+/m0/s1
InChIKeyRELFJSYTSCQNRE-GZMMTYOYSA-N
XLogP0.27
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1,4-bis(1,3-dihydroisoindol-2-yl)-2,3-dimethylbutane-1,4-dione
CID 119035210
1-(1,3-dihydroisoindol-2-yl)-2-sulfanylpropan-1-one
CID 107028048
(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)propan-1-one;hydrochloride
CID 91647686
(2R)-2-amino-1-(1,3-dihydroisoindol-2-yl)propan-1-one;hydrochloride
CID 91647685
(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one
CID 62232341
(2R)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one
CID 69186107
3-(1,3-dihydroisoindol-2-yl)-2-methyl-3-oxopropanenitrile
CID 62231351
(2R)-1-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxypropan-1-one
CID 143478952
2-amino-1-(1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one;hydrochloride
CID 119777884
1-hydroxyethyl 1,3-dihydroisoindole-2-carboxylate
CID 135376922
(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3,3-dimethylbutan-1-one
CID 55049812
1-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-[[(1S)-1-(4-hydroxyphenyl)ethyl]amino]pent-4-en-1-one
CID 89352000

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-1-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxybutan-1-one?
The IUPAC name of (2R,3S)-1-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxybutan-1-one (CID 143154451) is (2R,3S)-1-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxybutan-1-one.
What is the SMILES notation for (2R,3S)-1-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxybutan-1-one?
The canonical SMILES for (2R,3S)-1-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxybutan-1-one is C[C@H](O)[C@@H](O)C(=O)N1Cc2ccccc2C1.
What is the InChIKey of (2R,3S)-1-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxybutan-1-one?
The InChIKey is RELFJSYTSCQNRE-GZMMTYOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-8(14)11(15)12(16)13-6-9-4-2-3-5-10(9)7-13/h2-5,8,11,14-15H,6-7H2,1H3/t8-,11+/m0/s1.
What are the key properties of (2R,3S)-1-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxybutan-1-one?
(2R,3S)-1-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxybutan-1-one has a molecular weight of 221.26 g/mol, XLogP of 0.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-1-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxybutan-1-one is sourced from PubChem (CID 143154451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).