methyl 3-(2,3-dihydro-1H-isoindol-5-yl)propanoate

C12H15NO2 — CID 115104742

IUPACmethyl 3-(2,3-dihydro-1H-isoindol-5-yl)propanoate
SMILESCOC(=O)CCc1ccc2c(c1)CNC2
InChIInChI=1S/C12H15NO2/c1-15-12(14)5-3-9-2-4-10-7-13-8-11(10)6-9/h2,4,6,13H,3,5,7-8H2,1H3
InChIKeyFPBYWUWHWYTVMP-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.40
Rot. Bonds3

About methyl 3-(2,3-dihydro-1H-isoindol-5-yl)propanoate

methyl 3-(2,3-dihydro-1H-isoindol-5-yl)propanoate (PubChem CID 115104742) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is methyl 3-(2,3-dihydro-1H-isoindol-5-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2,3-dihydro-1H-isoindol-5-yl)propanoate
PubChem CID115104742
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Namemethyl 3-(2,3-dihydro-1H-isoindol-5-yl)propanoate
SMILESCOC(=O)CCc1ccc2c(c1)CNC2
InChIInChI=1S/C12H15NO2/c1-15-12(14)5-3-9-2-4-10-7-13-8-11(10)6-9/h2,4,6,13H,3,5,7-8H2,1H3
InChIKeyFPBYWUWHWYTVMP-UHFFFAOYSA-N
XLogP1.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate
CID 142433320
methyl 2-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoyl)acetate
CID 105357735
1-(2,3-dihydro-1H-isoindol-5-yl)-N-methoxy-N-methylmethanamine
CID 114396701
3-(2,3-dihydro-1H-isoindol-5-yl)-1-piperidin-1-ylpropan-1-one
CID 115104716
methyl 3-(3,4-diaminophenyl)propanoate
CID 122514005
4-(2,3-dihydro-1H-isoindol-5-yl)-2-methylbutan-2-ol
CID 105457920
methyl 3-(3-hydroxy-4-methylphenyl)propanoate
CID 20742465
methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 10081775
methyl 3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanoate
CID 22745227
N-tert-butyl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide
CID 115105026
methyl N-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoyl)carbamate
CID 105357743
methyl 3-[2-(2,3-dihydro-1H-inden-5-yl)ethylamino]propanoate
CID 115232486

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,3-dihydro-1H-isoindol-5-yl)propanoate?
The IUPAC name of methyl 3-(2,3-dihydro-1H-isoindol-5-yl)propanoate (CID 115104742) is methyl 3-(2,3-dihydro-1H-isoindol-5-yl)propanoate.
What is the SMILES notation for methyl 3-(2,3-dihydro-1H-isoindol-5-yl)propanoate?
The canonical SMILES for methyl 3-(2,3-dihydro-1H-isoindol-5-yl)propanoate is COC(=O)CCc1ccc2c(c1)CNC2.
What is the InChIKey of methyl 3-(2,3-dihydro-1H-isoindol-5-yl)propanoate?
The InChIKey is FPBYWUWHWYTVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-15-12(14)5-3-9-2-4-10-7-13-8-11(10)6-9/h2,4,6,13H,3,5,7-8H2,1H3.
What are the key properties of methyl 3-(2,3-dihydro-1H-isoindol-5-yl)propanoate?
methyl 3-(2,3-dihydro-1H-isoindol-5-yl)propanoate has a molecular weight of 205.26 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,3-dihydro-1H-isoindol-5-yl)propanoate is sourced from PubChem (CID 115104742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).