methyl 2-[(4S)-4-amino-3,4-dihydro-1H-isochromen-7-yl]acetate

C12H15NO3 — CID 131610471

IUPACmethyl 2-[(4S)-4-amino-3,4-dihydro-1H-isochromen-7-yl]acetate
SMILESCOC(=O)Cc1ccc2c(c1)COC[C@H]2N
InChIInChI=1S/C12H15NO3/c1-15-12(14)5-8-2-3-10-9(4-8)6-16-7-11(10)13/h2-4,11H,5-7,13H2,1H3/t11-/m1/s1
InChIKeyFKZNBVFZANWSJA-LLVKDONJSA-N
MW221.26 g/mol
LogP0.93
Rot. Bonds2

About methyl 2-[(4S)-4-amino-3,4-dihydro-1H-isochromen-7-yl]acetate

methyl 2-[(4S)-4-amino-3,4-dihydro-1H-isochromen-7-yl]acetate (PubChem CID 131610471) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is methyl 2-[(4S)-4-amino-3,4-dihydro-1H-isochromen-7-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4S)-4-amino-3,4-dihydro-1H-isochromen-7-yl]acetate
PubChem CID131610471
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Namemethyl 2-[(4S)-4-amino-3,4-dihydro-1H-isochromen-7-yl]acetate
SMILESCOC(=O)Cc1ccc2c(c1)COC[C@H]2N
InChIInChI=1S/C12H15NO3/c1-15-12(14)5-8-2-3-10-9(4-8)6-16-7-11(10)13/h2-4,11H,5-7,13H2,1H3/t11-/m1/s1
InChIKeyFKZNBVFZANWSJA-LLVKDONJSA-N
XLogP0.93
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(2-amino-2,3-dihydro-1H-inden-5-yl)acetate
CID 14071505
methyl 2-(3-amino-2,3-dihydro-1H-inden-5-yl)acetate
CID 59505660
(4R)-4-amino-3,4-dihydro-1H-isochromene-7-carboxylic acid
CID 131098619
methyl (4S)-4-amino-3,4-dihydro-1H-isochromene-6-carboxylate
CID 131598738
methyl 2-(7-amino-5,6,7,8-tetrahydronaphthalen-2-yl)acetate
CID 54070173
methyl 2-(3-methyl-3,4-dihydro-2H-chromen-7-yl)acetate
CID 71166941
methyl 2-(7-hydroxy-3,4-dihydro-1H-isochromen-4-yl)acetate;methyl 2-[7-[(4-methoxyphenyl)methoxy]-3,4-dihydro-1H-isochromen-4-yl]acetate
CID 159598168
(4S)-7-(2-methylpropoxy)-3,4-dihydro-1H-isochromen-4-amine
CID 131309092
methyl 2-(2-propan-2-yl-2,3-dihydro-1H-inden-5-yl)acetate
CID 70603938
methyl (4R)-4-amino-3,4-dihydro-1H-isochromene-8-carboxylate
CID 131534145
methyl 2-(2-formyl-2,3-dihydro-1H-inden-5-yl)acetate
CID 88794450
methyl 2-(4-amino-3-iodophenyl)acetate
CID 46941390

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4S)-4-amino-3,4-dihydro-1H-isochromen-7-yl]acetate?
The IUPAC name of methyl 2-[(4S)-4-amino-3,4-dihydro-1H-isochromen-7-yl]acetate (CID 131610471) is methyl 2-[(4S)-4-amino-3,4-dihydro-1H-isochromen-7-yl]acetate.
What is the SMILES notation for methyl 2-[(4S)-4-amino-3,4-dihydro-1H-isochromen-7-yl]acetate?
The canonical SMILES for methyl 2-[(4S)-4-amino-3,4-dihydro-1H-isochromen-7-yl]acetate is COC(=O)Cc1ccc2c(c1)COC[C@H]2N.
What is the InChIKey of methyl 2-[(4S)-4-amino-3,4-dihydro-1H-isochromen-7-yl]acetate?
The InChIKey is FKZNBVFZANWSJA-LLVKDONJSA-N. The full InChI is InChI=1S/C12H15NO3/c1-15-12(14)5-8-2-3-10-9(4-8)6-16-7-11(10)13/h2-4,11H,5-7,13H2,1H3/t11-/m1/s1.
What are the key properties of methyl 2-[(4S)-4-amino-3,4-dihydro-1H-isochromen-7-yl]acetate?
methyl 2-[(4S)-4-amino-3,4-dihydro-1H-isochromen-7-yl]acetate has a molecular weight of 221.26 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4S)-4-amino-3,4-dihydro-1H-isochromen-7-yl]acetate is sourced from PubChem (CID 131610471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).