ethyl 4-(hydroxymethyl)-1,3-dihydroisoindole-2-carboxylate

C12H15NO3 — CID 19828516

IUPACethyl 4-(hydroxymethyl)-1,3-dihydroisoindole-2-carboxylate
SMILESCCOC(=O)N1Cc2cccc(CO)c2C1
InChIInChI=1S/C12H15NO3/c1-2-16-12(15)13-6-9-4-3-5-10(8-14)11(9)7-13/h3-5,14H,2,6-8H2,1H3
InChIKeyGMOLPJJPEUKSRB-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.65
Rot. Bonds2

About ethyl 4-(hydroxymethyl)-1,3-dihydroisoindole-2-carboxylate

ethyl 4-(hydroxymethyl)-1,3-dihydroisoindole-2-carboxylate (PubChem CID 19828516) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is ethyl 4-(hydroxymethyl)-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(hydroxymethyl)-1,3-dihydroisoindole-2-carboxylate
PubChem CID19828516
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Nameethyl 4-(hydroxymethyl)-1,3-dihydroisoindole-2-carboxylate
SMILESCCOC(=O)N1Cc2cccc(CO)c2C1
InChIInChI=1S/C12H15NO3/c1-2-16-12(15)13-6-9-4-3-5-10(8-14)11(9)7-13/h3-5,14H,2,6-8H2,1H3
InChIKeyGMOLPJJPEUKSRB-UHFFFAOYSA-N
XLogP1.65
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[2-(hydroxymethyl)phenyl]-1,3-dihydroisoindole-2-carboxylate
CID 172876025
ethyl 8-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 114523491
(2-propan-2-yl-1,3-dihydroisoindol-4-yl)methanol
CID 101477066
ethene;methyl 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 143812546
4-[(dimethylamino)methyl]-1,3-dihydroisoindole-2-carboxylic acid
CID 142714659
aminomethyl 1,3-dihydroisoindole-2-carboxylate
CID 154463636
tert-butyl 4-[(1-methylpiperidin-4-yl)methyl]-1,3-dihydroisoindole-2-carboxylate
CID 177221411
4-(4-acetyloxybutyl)-1,3-dihydroisoindole-2-carboxylic acid
CID 90967804
ethyl 3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 61068779
ethyl 7-ethoxy-6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 83956504
tert-butyl 4-bromo-1,3-dihydroisoindole-2-carboxylate;tert-butyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dihydroisoindole-2-carboxylate;2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-4-yl]acetic acid
CID 157083294
[2-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]methanol
CID 89110539

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(hydroxymethyl)-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of ethyl 4-(hydroxymethyl)-1,3-dihydroisoindole-2-carboxylate (CID 19828516) is ethyl 4-(hydroxymethyl)-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for ethyl 4-(hydroxymethyl)-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for ethyl 4-(hydroxymethyl)-1,3-dihydroisoindole-2-carboxylate is CCOC(=O)N1Cc2cccc(CO)c2C1.
What is the InChIKey of ethyl 4-(hydroxymethyl)-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is GMOLPJJPEUKSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-2-16-12(15)13-6-9-4-3-5-10(8-14)11(9)7-13/h3-5,14H,2,6-8H2,1H3.
What are the key properties of ethyl 4-(hydroxymethyl)-1,3-dihydroisoindole-2-carboxylate?
ethyl 4-(hydroxymethyl)-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 221.26 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(hydroxymethyl)-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 19828516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).