methyl (4S)-4-amino-3,4-dihydro-1H-isochromene-6-carboxylate

C11H13NO3 — CID 131598738

IUPACmethyl (4S)-4-amino-3,4-dihydro-1H-isochromene-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[C@H](N)COC2
InChIInChI=1S/C11H13NO3/c1-14-11(13)7-2-3-8-5-15-6-10(12)9(8)4-7/h2-4,10H,5-6,12H2,1H3/t10-/m1/s1
InChIKeyIKTYCJNCBKWASR-SNVBAGLBSA-N
MW207.23 g/mol
LogP1.00
Rot. Bonds1

About methyl (4S)-4-amino-3,4-dihydro-1H-isochromene-6-carboxylate

methyl (4S)-4-amino-3,4-dihydro-1H-isochromene-6-carboxylate (PubChem CID 131598738) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is methyl (4S)-4-amino-3,4-dihydro-1H-isochromene-6-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-amino-3,4-dihydro-1H-isochromene-6-carboxylate
PubChem CID131598738
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Namemethyl (4S)-4-amino-3,4-dihydro-1H-isochromene-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[C@H](N)COC2
InChIInChI=1S/C11H13NO3/c1-14-11(13)7-2-3-8-5-15-6-10(12)9(8)4-7/h2-4,10H,5-6,12H2,1H3/t10-/m1/s1
InChIKeyIKTYCJNCBKWASR-SNVBAGLBSA-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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Related Compounds

ethyl (4R)-4-amino-3,4-dihydro-1H-isochromene-6-carboxylate
CID 131453559
methyl (4R)-4-amino-3,4-dihydro-1H-isochromene-8-carboxylate
CID 131534145
trimethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11,17-tricarboxylate
CID 126722610
methyl (2R)-2-amino-2,3-dihydro-1H-indene-5-carboxylate
CID 98007137
methyl (11S)-11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-9-carboxylate
CID 125471253
methyl (3R)-3-hydroxy-2,3-dihydro-1H-indene-5-carboxylate
CID 155905494
methyl 3-(methylamino)-2,3-dihydro-1H-indene-5-carboxylate
CID 59505320
methyl (3R)-3-hydroxy-2,2-dimethyl-1,3-dihydroindene-5-carboxylate
CID 155905394
methyl 3-amino-2,3-dihydro-1-benzothiophene-6-carboxylate
CID 143273258
methyl 3-methyl-4-(oxiran-2-yl)benzoate
CID 176562012
ethyl 3-amino-2,3-dihydro-1H-indene-5-carboxylate
CID 66825919
dimethyl 9,10-dihydroxy-9,10-dihydrophenanthrene-2,7-dicarboxylate
CID 138453798

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-amino-3,4-dihydro-1H-isochromene-6-carboxylate?
The IUPAC name of methyl (4S)-4-amino-3,4-dihydro-1H-isochromene-6-carboxylate (CID 131598738) is methyl (4S)-4-amino-3,4-dihydro-1H-isochromene-6-carboxylate.
What is the SMILES notation for methyl (4S)-4-amino-3,4-dihydro-1H-isochromene-6-carboxylate?
The canonical SMILES for methyl (4S)-4-amino-3,4-dihydro-1H-isochromene-6-carboxylate is COC(=O)c1ccc2c(c1)[C@H](N)COC2.
What is the InChIKey of methyl (4S)-4-amino-3,4-dihydro-1H-isochromene-6-carboxylate?
The InChIKey is IKTYCJNCBKWASR-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H13NO3/c1-14-11(13)7-2-3-8-5-15-6-10(12)9(8)4-7/h2-4,10H,5-6,12H2,1H3/t10-/m1/s1.
What are the key properties of methyl (4S)-4-amino-3,4-dihydro-1H-isochromene-6-carboxylate?
methyl (4S)-4-amino-3,4-dihydro-1H-isochromene-6-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 (4S)-4-amino-3,4-dihydro-1H-isochromene-6-carboxylate is sourced from PubChem (CID 131598738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).