methyl 3-(1,1,3,3-tetramethylisoindol-2-yl)oxypropanoate

C16H23NO3 — CID 13429226

IUPACmethyl 3-(1,1,3,3-tetramethylisoindol-2-yl)oxypropanoate
SMILESCOC(=O)CCON1C(C)(C)c2ccccc2C1(C)C
InChIInChI=1S/C16H23NO3/c1-15(2)12-8-6-7-9-13(12)16(3,4)17(15)20-11-10-14(18)19-5/h6-9H,10-11H2,1-5H3
InChIKeyALDDMSJCGWGPEY-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.97
Rot. Bonds4

About methyl 3-(1,1,3,3-tetramethylisoindol-2-yl)oxypropanoate

methyl 3-(1,1,3,3-tetramethylisoindol-2-yl)oxypropanoate (PubChem CID 13429226) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is methyl 3-(1,1,3,3-tetramethylisoindol-2-yl)oxypropanoate.

Molecular Properties

Compound Namemethyl 3-(1,1,3,3-tetramethylisoindol-2-yl)oxypropanoate
PubChem CID13429226
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Namemethyl 3-(1,1,3,3-tetramethylisoindol-2-yl)oxypropanoate
SMILESCOC(=O)CCON1C(C)(C)c2ccccc2C1(C)C
InChIInChI=1S/C16H23NO3/c1-15(2)12-8-6-7-9-13(12)16(3,4)17(15)20-11-10-14(18)19-5/h6-9H,10-11H2,1-5H3
InChIKeyALDDMSJCGWGPEY-UHFFFAOYSA-N
XLogP2.97
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,1,3,3-tetramethylisoindol-2-yl)oxypropanoate?
The IUPAC name of methyl 3-(1,1,3,3-tetramethylisoindol-2-yl)oxypropanoate (CID 13429226) is methyl 3-(1,1,3,3-tetramethylisoindol-2-yl)oxypropanoate.
What is the SMILES notation for methyl 3-(1,1,3,3-tetramethylisoindol-2-yl)oxypropanoate?
The canonical SMILES for methyl 3-(1,1,3,3-tetramethylisoindol-2-yl)oxypropanoate is COC(=O)CCON1C(C)(C)c2ccccc2C1(C)C.
What is the InChIKey of methyl 3-(1,1,3,3-tetramethylisoindol-2-yl)oxypropanoate?
The InChIKey is ALDDMSJCGWGPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-15(2)12-8-6-7-9-13(12)16(3,4)17(15)20-11-10-14(18)19-5/h6-9H,10-11H2,1-5H3.
What are the key properties of methyl 3-(1,1,3,3-tetramethylisoindol-2-yl)oxypropanoate?
methyl 3-(1,1,3,3-tetramethylisoindol-2-yl)oxypropanoate has a molecular weight of 277.36 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,1,3,3-tetramethylisoindol-2-yl)oxypropanoate is sourced from PubChem (CID 13429226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).