methyl 5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoate

C14H17NO3 — CID 46113477

IUPACmethyl 5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)N1Cc2ccccc2C1
InChIInChI=1S/C14H17NO3/c1-18-14(17)8-4-7-13(16)15-9-11-5-2-3-6-12(11)10-15/h2-3,5-6H,4,7-10H2,1H3
InChIKeyDRQLWJZIEFPVRL-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.87
Rot. Bonds4

About methyl 5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoate

methyl 5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoate (PubChem CID 46113477) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is methyl 5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoate
PubChem CID46113477
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Namemethyl 5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)N1Cc2ccccc2C1
InChIInChI=1S/C14H17NO3/c1-18-14(17)8-4-7-13(16)15-9-11-5-2-3-6-12(11)10-15/h2-3,5-6H,4,7-10H2,1H3
InChIKeyDRQLWJZIEFPVRL-UHFFFAOYSA-N
XLogP1.87
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)-5-oxopentanoate
CID 75500939
1-(1,3-dihydroisoindol-2-yl)butan-1-one
CID 63613926
ethyl 6-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxohexanoate
CID 13101561
methyl 5-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoate
CID 121198537
methyl 5-(4-cyclopropylidenepiperidin-1-yl)-5-oxopentanoate
CID 121187104
methyl 3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 10955041
4-amino-1-(1,3-dihydroisoindol-2-yl)-4-methylpentan-1-one
CID 23091988
1-(1,3-dihydroisoindol-2-yl)-2-(ethylamino)ethanone
CID 62230150
5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
CID 27396946
1-(1,3-dihydroisoindol-2-yl)-4-(pyrimidin-2-ylamino)butan-1-one
CID 122156241
3-amino-N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methylbutanamide;hydrochloride
CID 120500823
methyl 5-oxo-5-[(3S)-3-(2-phenylethyl)piperidin-1-yl]pentanoate
CID 42459965

Frequently Asked Questions

What is the IUPAC name of methyl 5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoate?
The IUPAC name of methyl 5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoate (CID 46113477) is methyl 5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoate.
What is the SMILES notation for methyl 5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoate?
The canonical SMILES for methyl 5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoate is COC(=O)CCCC(=O)N1Cc2ccccc2C1.
What is the InChIKey of methyl 5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoate?
The InChIKey is DRQLWJZIEFPVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-18-14(17)8-4-7-13(16)15-9-11-5-2-3-6-12(11)10-15/h2-3,5-6H,4,7-10H2,1H3.
What are the key properties of methyl 5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoate?
methyl 5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoate has a molecular weight of 247.29 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoate is sourced from PubChem (CID 46113477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).