ethyl (4R)-4-amino-3,4-dihydro-1H-isochromene-6-carboxylate

C12H15NO3 — CID 131453559

IUPACethyl (4R)-4-amino-3,4-dihydro-1H-isochromene-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)[C@@H](N)COC2
InChIInChI=1S/C12H15NO3/c1-2-16-12(14)8-3-4-9-6-15-7-11(13)10(9)5-8/h3-5,11H,2,6-7,13H2,1H3/t11-/m0/s1
InChIKeyLCLVJBHNXRVERX-NSHDSACASA-N
MW221.26 g/mol
LogP1.39
Rot. Bonds2

About ethyl (4R)-4-amino-3,4-dihydro-1H-isochromene-6-carboxylate

ethyl (4R)-4-amino-3,4-dihydro-1H-isochromene-6-carboxylate (PubChem CID 131453559) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is ethyl (4R)-4-amino-3,4-dihydro-1H-isochromene-6-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-4-amino-3,4-dihydro-1H-isochromene-6-carboxylate
PubChem CID131453559
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Nameethyl (4R)-4-amino-3,4-dihydro-1H-isochromene-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)[C@@H](N)COC2
InChIInChI=1S/C12H15NO3/c1-2-16-12(14)8-3-4-9-6-15-7-11(13)10(9)5-8/h3-5,11H,2,6-7,13H2,1H3/t11-/m0/s1
InChIKeyLCLVJBHNXRVERX-NSHDSACASA-N
XLogP1.39
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 ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (4R)-4-amino-3,4-dihydro-1H-isochromene-6-carboxylate 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

methyl (4S)-4-amino-3,4-dihydro-1H-isochromene-6-carboxylate
CID 131598738
ethyl 3-amino-2,3-dihydro-1H-indene-5-carboxylate
CID 66825919
ethyl 11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate
CID 13456007
ethyl 3-(ethylamino)-2,3-dihydro-1H-indene-5-carboxylate
CID 66825773
ethyl 7-amino-5,6,7,8-tetrahydronaphthalene-2-carboxylate;hydrochloride
CID 19386054
ethyl 4-(oxiran-2-yl)benzoate
CID 22123819
ethyl 4H-chromene-7-carboxylate
CID 69083368
ethyl (2R,3R)-2-azido-3-hydroxy-2,3-dihydro-1H-indene-5-carboxylate
CID 102523607
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 5-formyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 21289481
ethyl 2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-9-carboxylate
CID 138479505
diethyl 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-dicarboxylate
CID 3590202

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-amino-3,4-dihydro-1H-isochromene-6-carboxylate?
The IUPAC name of ethyl (4R)-4-amino-3,4-dihydro-1H-isochromene-6-carboxylate (CID 131453559) is ethyl (4R)-4-amino-3,4-dihydro-1H-isochromene-6-carboxylate.
What is the SMILES notation for ethyl (4R)-4-amino-3,4-dihydro-1H-isochromene-6-carboxylate?
The canonical SMILES for ethyl (4R)-4-amino-3,4-dihydro-1H-isochromene-6-carboxylate is CCOC(=O)c1ccc2c(c1)[C@@H](N)COC2.
What is the InChIKey of ethyl (4R)-4-amino-3,4-dihydro-1H-isochromene-6-carboxylate?
The InChIKey is LCLVJBHNXRVERX-NSHDSACASA-N. The full InChI is InChI=1S/C12H15NO3/c1-2-16-12(14)8-3-4-9-6-15-7-11(13)10(9)5-8/h3-5,11H,2,6-7,13H2,1H3/t11-/m0/s1.
What are the key properties of ethyl (4R)-4-amino-3,4-dihydro-1H-isochromene-6-carboxylate?
ethyl (4R)-4-amino-3,4-dihydro-1H-isochromene-6-carboxylate has a molecular weight of 221.26 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-amino-3,4-dihydro-1H-isochromene-6-carboxylate is sourced from PubChem (CID 131453559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).