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

C12H15NO3 — CID 134221370

IUPAC[(3S,4S)-4-amino-3-methyl-3,4-dihydro-1H-isochromen-7-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)CO[C@@H](C)[C@H]2N
InChIInChI=1S/C12H15NO3/c1-7-12(13)11-4-3-10(16-8(2)14)5-9(11)6-15-7/h3-5,7,12H,6,13H2,1-2H3/t7-,12+/m0/s1
InChIKeyNNDDTSBRNMAIQY-JVXZTZIISA-N
MW221.26 g/mol
LogP1.53
Rot. Bonds1

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

[(3S,4S)-4-amino-3-methyl-3,4-dihydro-1H-isochromen-7-yl] acetate (PubChem CID 134221370) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is [(3S,4S)-4-amino-3-methyl-3,4-dihydro-1H-isochromen-7-yl] acetate.

Molecular Properties

Compound Name[(3S,4S)-4-amino-3-methyl-3,4-dihydro-1H-isochromen-7-yl] acetate
PubChem CID134221370
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name[(3S,4S)-4-amino-3-methyl-3,4-dihydro-1H-isochromen-7-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)CO[C@@H](C)[C@H]2N
InChIInChI=1S/C12H15NO3/c1-7-12(13)11-4-3-10(16-8(2)14)5-9(11)6-15-7/h3-5,7,12H,6,13H2,1-2H3/t7-,12+/m0/s1
InChIKeyNNDDTSBRNMAIQY-JVXZTZIISA-N
XLogP1.53
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-amino-3-methyl-3,4-dihydro-1H-isochromen-7-yl] acetate?
The IUPAC name of [(3S,4S)-4-amino-3-methyl-3,4-dihydro-1H-isochromen-7-yl] acetate (CID 134221370) is [(3S,4S)-4-amino-3-methyl-3,4-dihydro-1H-isochromen-7-yl] acetate.
What is the SMILES notation for [(3S,4S)-4-amino-3-methyl-3,4-dihydro-1H-isochromen-7-yl] acetate?
The canonical SMILES for [(3S,4S)-4-amino-3-methyl-3,4-dihydro-1H-isochromen-7-yl] acetate is CC(=O)Oc1ccc2c(c1)CO[C@@H](C)[C@H]2N.
What is the InChIKey of [(3S,4S)-4-amino-3-methyl-3,4-dihydro-1H-isochromen-7-yl] acetate?
The InChIKey is NNDDTSBRNMAIQY-JVXZTZIISA-N. The full InChI is InChI=1S/C12H15NO3/c1-7-12(13)11-4-3-10(16-8(2)14)5-9(11)6-15-7/h3-5,7,12H,6,13H2,1-2H3/t7-,12+/m0/s1.
What are the key properties of [(3S,4S)-4-amino-3-methyl-3,4-dihydro-1H-isochromen-7-yl] acetate?
[(3S,4S)-4-amino-3-methyl-3,4-dihydro-1H-isochromen-7-yl] acetate has a molecular weight of 221.26 g/mol, XLogP of 1.53, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-amino-3-methyl-3,4-dihydro-1H-isochromen-7-yl] acetate is sourced from PubChem (CID 134221370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).