ethyl 2-(1,3-dihydroisoindol-2-yl)propanoate

C13H17NO2 — CID 62206095

IUPACethyl 2-(1,3-dihydroisoindol-2-yl)propanoate
SMILESCCOC(=O)C(C)N1Cc2ccccc2C1
InChIInChI=1S/C13H17NO2/c1-3-16-13(15)10(2)14-8-11-6-4-5-7-12(11)9-14/h4-7,10H,3,8-9H2,1-2H3
InChIKeyFAPVLBRTJSCVFQ-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.95
Rot. Bonds3

About ethyl 2-(1,3-dihydroisoindol-2-yl)propanoate

ethyl 2-(1,3-dihydroisoindol-2-yl)propanoate (PubChem CID 62206095) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is ethyl 2-(1,3-dihydroisoindol-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-(1,3-dihydroisoindol-2-yl)propanoate
PubChem CID62206095
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Nameethyl 2-(1,3-dihydroisoindol-2-yl)propanoate
SMILESCCOC(=O)C(C)N1Cc2ccccc2C1
InChIInChI=1S/C13H17NO2/c1-3-16-13(15)10(2)14-8-11-6-4-5-7-12(11)9-14/h4-7,10H,3,8-9H2,1-2H3
InChIKeyFAPVLBRTJSCVFQ-UHFFFAOYSA-N
XLogP1.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 51886799
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CID 63153236
ethyl 2-(3-phenylpyrrolidin-1-yl)propanoate
CID 62070395
ethyl (2S)-2-(1,3-dihydrobenzo[f]isoindol-2-yl)-4-methylpentanoate
CID 46944923
methyl 2-(1,3-dihydroisoindol-2-yl)hexanoate
CID 113246431
ethyl (2R)-2-[4-[2-[benzyl(methyl)amino]ethyl]piperazin-1-yl]propanoate
CID 95139916
ethyl 3-(1,3-dihydroisoindol-2-yl)-2-oxopropanoate
CID 58736945
2-(1,3-dihydroisoindol-2-yl)butanoic acid
CID 60727432
ethyl (2S)-2-(2-oxo-1-pyridinyl)propanoate
CID 66650045
ethyl 2-(4-benzhydryloxypiperidin-1-yl)propanoate;hydrochloride
CID 70366449
ethyl 2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propanoate
CID 19906322
ethyl 2-(3-aminoazetidin-1-yl)propanoate
CID 65249905

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-dihydroisoindol-2-yl)propanoate?
The IUPAC name of ethyl 2-(1,3-dihydroisoindol-2-yl)propanoate (CID 62206095) is ethyl 2-(1,3-dihydroisoindol-2-yl)propanoate.
What is the SMILES notation for ethyl 2-(1,3-dihydroisoindol-2-yl)propanoate?
The canonical SMILES for ethyl 2-(1,3-dihydroisoindol-2-yl)propanoate is CCOC(=O)C(C)N1Cc2ccccc2C1.
What is the InChIKey of ethyl 2-(1,3-dihydroisoindol-2-yl)propanoate?
The InChIKey is FAPVLBRTJSCVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-3-16-13(15)10(2)14-8-11-6-4-5-7-12(11)9-14/h4-7,10H,3,8-9H2,1-2H3.
What are the key properties of ethyl 2-(1,3-dihydroisoindol-2-yl)propanoate?
ethyl 2-(1,3-dihydroisoindol-2-yl)propanoate has a molecular weight of 219.28 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-dihydroisoindol-2-yl)propanoate is sourced from PubChem (CID 62206095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).