methyl (4R)-4-amino-3,4-dihydro-1H-isochromene-8-carboxylate

C11H13NO3 — CID 131534145

IUPACmethyl (4R)-4-amino-3,4-dihydro-1H-isochromene-8-carboxylate
SMILESCOC(=O)c1cccc2c1COC[C@@H]2N
InChIInChI=1S/C11H13NO3/c1-14-11(13)8-4-2-3-7-9(8)5-15-6-10(7)12/h2-4,10H,5-6,12H2,1H3/t10-/m0/s1
InChIKeyVGKBQUBLAYSAJH-JTQLQIEISA-N
MW207.23 g/mol
LogP1.00
Rot. Bonds1

About methyl (4R)-4-amino-3,4-dihydro-1H-isochromene-8-carboxylate

methyl (4R)-4-amino-3,4-dihydro-1H-isochromene-8-carboxylate (PubChem CID 131534145) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is methyl (4R)-4-amino-3,4-dihydro-1H-isochromene-8-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-4-amino-3,4-dihydro-1H-isochromene-8-carboxylate
PubChem CID131534145
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Namemethyl (4R)-4-amino-3,4-dihydro-1H-isochromene-8-carboxylate
SMILESCOC(=O)c1cccc2c1COC[C@@H]2N
InChIInChI=1S/C11H13NO3/c1-14-11(13)8-4-2-3-7-9(8)5-15-6-10(7)12/h2-4,10H,5-6,12H2,1H3/t10-/m0/s1
InChIKeyVGKBQUBLAYSAJH-JTQLQIEISA-N
XLogP1.00
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-amino-3,4-dihydro-1H-isochromene-8-carboxylate?
The IUPAC name of methyl (4R)-4-amino-3,4-dihydro-1H-isochromene-8-carboxylate (CID 131534145) is methyl (4R)-4-amino-3,4-dihydro-1H-isochromene-8-carboxylate.
What is the SMILES notation for methyl (4R)-4-amino-3,4-dihydro-1H-isochromene-8-carboxylate?
The canonical SMILES for methyl (4R)-4-amino-3,4-dihydro-1H-isochromene-8-carboxylate is COC(=O)c1cccc2c1COC[C@@H]2N.
What is the InChIKey of methyl (4R)-4-amino-3,4-dihydro-1H-isochromene-8-carboxylate?
The InChIKey is VGKBQUBLAYSAJH-JTQLQIEISA-N. The full InChI is InChI=1S/C11H13NO3/c1-14-11(13)8-4-2-3-7-9(8)5-15-6-10(7)12/h2-4,10H,5-6,12H2,1H3/t10-/m0/s1.
What are the key properties of methyl (4R)-4-amino-3,4-dihydro-1H-isochromene-8-carboxylate?
methyl (4R)-4-amino-3,4-dihydro-1H-isochromene-8-carboxylate has a molecular weight of 207.23 g/mol, XLogP of 1.00, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-amino-3,4-dihydro-1H-isochromene-8-carboxylate is sourced from PubChem (CID 131534145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).