methyl 2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetate

C11H11NO3 — CID 96522895

IUPACmethyl 2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetate
SMILESCOC(=O)C[C@@H]1NC(=O)c2ccccc21
InChIInChI=1S/C11H11NO3/c1-15-10(13)6-9-7-4-2-3-5-8(7)11(14)12-9/h2-5,9H,6H2,1H3,(H,12,14)/t9-/m0/s1
InChIKeyVQDYXVYRKPNTGL-VIFPVBQESA-N
MW205.21 g/mol
LogP1.03
Rot. Bonds2

About methyl 2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetate

methyl 2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetate (PubChem CID 96522895) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is methyl 2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetate
PubChem CID96522895
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Namemethyl 2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetate
SMILESCOC(=O)C[C@@H]1NC(=O)c2ccccc21
InChIInChI=1S/C11H11NO3/c1-15-10(13)6-9-7-4-2-3-5-8(7)11(14)12-9/h2-5,9H,6H2,1H3,(H,12,14)/t9-/m0/s1
InChIKeyVQDYXVYRKPNTGL-VIFPVBQESA-N
XLogP1.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetate?
The IUPAC name of methyl 2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetate (CID 96522895) is methyl 2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetate.
What is the SMILES notation for methyl 2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetate?
The canonical SMILES for methyl 2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetate is COC(=O)C[C@@H]1NC(=O)c2ccccc21.
What is the InChIKey of methyl 2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetate?
The InChIKey is VQDYXVYRKPNTGL-VIFPVBQESA-N. The full InChI is InChI=1S/C11H11NO3/c1-15-10(13)6-9-7-4-2-3-5-8(7)11(14)12-9/h2-5,9H,6H2,1H3,(H,12,14)/t9-/m0/s1.
What are the key properties of methyl 2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetate?
methyl 2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetate has a molecular weight of 205.21 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetate is sourced from PubChem (CID 96522895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).