methyl (2S,3S)-3-amino-2,3-dihydro-1-benzofuran-2-carboxylate;hydrochloride

C10H12ClNO3 — CID 159601219

IUPACmethyl (2S,3S)-3-amino-2,3-dihydro-1-benzofuran-2-carboxylate;hydrochloride
SMILESCOC(=O)[C@H]1Oc2ccccc2[C@@H]1N.Cl
InChIInChI=1S/C10H11NO3.ClH/c1-13-10(12)9-8(11)6-4-2-3-5-7(6)14-9;/h2-5,8-9H,11H2,1H3;1H/t8-,9-;/m0./s1
InChIKeyNCQRVYRMSMMPPM-OZZZDHQUSA-N
MW229.66 g/mol
LogP1.04
Rot. Bonds1

About methyl (2S,3S)-3-amino-2,3-dihydro-1-benzofuran-2-carboxylate;hydrochloride

methyl (2S,3S)-3-amino-2,3-dihydro-1-benzofuran-2-carboxylate;hydrochloride (PubChem CID 159601219) has the molecular formula C10H12ClNO3 and a molecular weight of 229.66 g/mol. Its IUPAC name is methyl (2S,3S)-3-amino-2,3-dihydro-1-benzofuran-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S,3S)-3-amino-2,3-dihydro-1-benzofuran-2-carboxylate;hydrochloride
PubChem CID159601219
Molecular FormulaC10H12ClNO3
Molecular Weight229.66 g/mol
Exact Mass229.05
IUPAC Namemethyl (2S,3S)-3-amino-2,3-dihydro-1-benzofuran-2-carboxylate;hydrochloride
SMILESCOC(=O)[C@H]1Oc2ccccc2[C@@H]1N.Cl
InChIInChI=1S/C10H11NO3.ClH/c1-13-10(12)9-8(11)6-4-2-3-5-7(6)14-9;/h2-5,8-9H,11H2,1H3;1H/t8-,9-;/m0./s1
InChIKeyNCQRVYRMSMMPPM-OZZZDHQUSA-N
XLogP1.04
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.66
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R,3S)-3-[[(S)-tert-butylsulfinyl]amino]-2,3-dihydro-1-benzofuran-2-carboxylate
CID 90089968
methyl (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-2,3-dihydro-1-benzofuran-2-carboxylate
CID 90089975
methyl 3-methyl-4-oxo-2,3-dihydrochromene-2-carboxylate
CID 135026819
methyl (2S,3R)-3-(2-methylphenyl)oxirane-2-carboxylate
CID 14295972
dimethyl 1,4-dihydro-2,3-benzodithiine-1,4-dicarboxylate
CID 134890371
methyl (2R,3R)-3-(2-bromophenyl)oxirane-2-carboxylate
CID 95212351
dimethyl 7-hydroxy-2,3-dihydro-1-benzofuran-2,3-dicarboxylate
CID 13146086
methyl (3S)-2,3-dihydro-1-benzofuran-3-carboxylate
CID 95340884
methyl 2-(9H-xanthen-9-yl)benzoate
CID 19816670
methyl (1S)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 86324756
1-[(2S,3R)-3-hydroxy-2,3-dihydro-1-benzofuran-2-yl]propan-1-one
CID 71445172
methyl (1R,9R,13S)-12-acetyl-11-methyl-8,10-dioxatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-13-carboxylate
CID 72736691

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-amino-2,3-dihydro-1-benzofuran-2-carboxylate;hydrochloride?
The IUPAC name of methyl (2S,3S)-3-amino-2,3-dihydro-1-benzofuran-2-carboxylate;hydrochloride (CID 159601219) is methyl (2S,3S)-3-amino-2,3-dihydro-1-benzofuran-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl (2S,3S)-3-amino-2,3-dihydro-1-benzofuran-2-carboxylate;hydrochloride?
The canonical SMILES for methyl (2S,3S)-3-amino-2,3-dihydro-1-benzofuran-2-carboxylate;hydrochloride is COC(=O)[C@H]1Oc2ccccc2[C@@H]1N.Cl.
What is the InChIKey of methyl (2S,3S)-3-amino-2,3-dihydro-1-benzofuran-2-carboxylate;hydrochloride?
The InChIKey is NCQRVYRMSMMPPM-OZZZDHQUSA-N. The full InChI is InChI=1S/C10H11NO3.ClH/c1-13-10(12)9-8(11)6-4-2-3-5-7(6)14-9;/h2-5,8-9H,11H2,1H3;1H/t8-,9-;/m0./s1.
What are the key properties of methyl (2S,3S)-3-amino-2,3-dihydro-1-benzofuran-2-carboxylate;hydrochloride?
methyl (2S,3S)-3-amino-2,3-dihydro-1-benzofuran-2-carboxylate;hydrochloride has a molecular weight of 229.66 g/mol, XLogP of 1.04, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-amino-2,3-dihydro-1-benzofuran-2-carboxylate;hydrochloride is sourced from PubChem (CID 159601219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).