[(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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3S,4S)-4-amino-3-methyl-3,4-dihydro-1H-isochromen-6-yl] N-ethyl-N-methylcarbamate
CID 134221260
[(3S,4S)-4-(dimethylamino)-3-methyl-3,4-dihydro-1H-isochromen-7-yl] N-ethyl-N-methylcarbamate
CID 134223053
[(1R,2R,9R,10R)-13,19,25-triacetyloxy-5-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17(22),18,20,23(28),24,26-dodecaenyl] acetate
CID 46945296
[(1S,2R,9R,10S)-13,19,25-triacetyloxy-5-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17(22),18,20,23(28),24,26-dodecaenyl] acetate
CID 46945298
(3-amino-4-methylphenyl) acetate
CID 66838768
3,4-dihydro-1,2-benzodioxin-6-yl acetate
CID 174250034
[3-(1,3-oxathiolan-2-yl)phenyl] acetate
CID 11550342
[4-(oxiran-2-yl)phenyl] acetate
CID 10921072
(1-methyl-2-sulfanylidene-3H-indol-5-yl) acetate
CID 10082232
benzene;(2-oxo-3,4-dihydrochromen-6-yl) acetate
CID 142101371
methyl 1-amino-5-methoxy-2,3-dihydro-1H-indene-2-carboxylate
CID 115032558
6-acetyloxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 13439064

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).