methyl 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-2-methylpropanoate

C14H18O3 — CID 132595611

IUPACmethyl 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)[C@@H]1OCCc2ccccc21
InChIInChI=1S/C14H18O3/c1-14(2,13(15)16-3)12-11-7-5-4-6-10(11)8-9-17-12/h4-7,12H,8-9H2,1-3H3/t12-/m1/s1
InChIKeyBTYLCBVSCDVWPK-GFCCVEGCSA-N
MW234.29 g/mol
LogP2.50
Rot. Bonds2

About methyl 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-2-methylpropanoate

methyl 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-2-methylpropanoate (PubChem CID 132595611) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is methyl 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-2-methylpropanoate
PubChem CID132595611
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Namemethyl 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)[C@@H]1OCCc2ccccc21
InChIInChI=1S/C14H18O3/c1-14(2,13(15)16-3)12-11-7-5-4-6-10(11)8-9-17-12/h4-7,12H,8-9H2,1-3H3/t12-/m1/s1
InChIKeyBTYLCBVSCDVWPK-GFCCVEGCSA-N
XLogP2.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

dimethyl 2-(3,4-dihydro-1H-isochromen-1-yl)-2-methylpropanedioate
CID 102178177
[2-(3,4-dihydro-1H-isochromen-1-yl)-2-methyl-1-trimethylsilyloxypropylidene]-methyloxidanium
CID 134950527
2-(3,4-dihydro-1H-isochromen-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 23288770
methyl 2-methyl-2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)propanoate
CID 116995594
1-(3,4-dihydro-1H-isochromen-1-yl)-2,2-dimethylpropan-1-one
CID 105098669
methyl tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate
CID 83985069
(2S,5R,6R)-6-[[2-(3,4-dihydro-1H-isochromen-1-yl)-2-methylpropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 10364713
methyl 2-[3,4-dihydro-1H-isochromen-1-ylmethyl(methyl)amino]acetate
CID 62737324
methyl 2-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propanoate
CID 43726017
1-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1,4-dihydronaphthalene-2-carboxylic acid
CID 101089297
methyl 3-(2,3-dihydro-1H-inden-1-ylamino)-2-hydroxy-2-methylpropanoate
CID 113436484
methyl 2-methyl-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)propanoate
CID 43726050

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-2-methylpropanoate?
The IUPAC name of methyl 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-2-methylpropanoate (CID 132595611) is methyl 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-2-methylpropanoate?
The canonical SMILES for methyl 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-2-methylpropanoate is COC(=O)C(C)(C)[C@@H]1OCCc2ccccc21.
What is the InChIKey of methyl 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-2-methylpropanoate?
The InChIKey is BTYLCBVSCDVWPK-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H18O3/c1-14(2,13(15)16-3)12-11-7-5-4-6-10(11)8-9-17-12/h4-7,12H,8-9H2,1-3H3/t12-/m1/s1.
What are the key properties of methyl 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-2-methylpropanoate?
methyl 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-2-methylpropanoate has a molecular weight of 234.29 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-2-methylpropanoate is sourced from PubChem (CID 132595611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).