methyl 3-(1,3-dihydroisoindol-2-yl)-4-hydroxybutanoate

C13H17NO3 — CID 105496232

IUPACmethyl 3-(1,3-dihydroisoindol-2-yl)-4-hydroxybutanoate
SMILESCOC(=O)CC(CO)N1Cc2ccccc2C1
InChIInChI=1S/C13H17NO3/c1-17-13(16)6-12(9-15)14-7-10-4-2-3-5-11(10)8-14/h2-5,12,15H,6-9H2,1H3
InChIKeySXHVPYOAUNJNDS-UHFFFAOYSA-N
MW235.28 g/mol
LogP0.93
Rot. Bonds4

About methyl 3-(1,3-dihydroisoindol-2-yl)-4-hydroxybutanoate

methyl 3-(1,3-dihydroisoindol-2-yl)-4-hydroxybutanoate (PubChem CID 105496232) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is methyl 3-(1,3-dihydroisoindol-2-yl)-4-hydroxybutanoate.

Molecular Properties

Compound Namemethyl 3-(1,3-dihydroisoindol-2-yl)-4-hydroxybutanoate
PubChem CID105496232
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namemethyl 3-(1,3-dihydroisoindol-2-yl)-4-hydroxybutanoate
SMILESCOC(=O)CC(CO)N1Cc2ccccc2C1
InChIInChI=1S/C13H17NO3/c1-17-13(16)6-12(9-15)14-7-10-4-2-3-5-11(10)8-14/h2-5,12,15H,6-9H2,1H3
InChIKeySXHVPYOAUNJNDS-UHFFFAOYSA-N
XLogP0.93
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,3-dihydroisoindol-2-yl)-4-hydroxybutanoate?
The IUPAC name of methyl 3-(1,3-dihydroisoindol-2-yl)-4-hydroxybutanoate (CID 105496232) is methyl 3-(1,3-dihydroisoindol-2-yl)-4-hydroxybutanoate.
What is the SMILES notation for methyl 3-(1,3-dihydroisoindol-2-yl)-4-hydroxybutanoate?
The canonical SMILES for methyl 3-(1,3-dihydroisoindol-2-yl)-4-hydroxybutanoate is COC(=O)CC(CO)N1Cc2ccccc2C1.
What is the InChIKey of methyl 3-(1,3-dihydroisoindol-2-yl)-4-hydroxybutanoate?
The InChIKey is SXHVPYOAUNJNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-17-13(16)6-12(9-15)14-7-10-4-2-3-5-11(10)8-14/h2-5,12,15H,6-9H2,1H3.
What are the key properties of methyl 3-(1,3-dihydroisoindol-2-yl)-4-hydroxybutanoate?
methyl 3-(1,3-dihydroisoindol-2-yl)-4-hydroxybutanoate has a molecular weight of 235.28 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,3-dihydroisoindol-2-yl)-4-hydroxybutanoate is sourced from PubChem (CID 105496232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).