methyl (3S)-3-amino-3-(2,3-dihydro-1-benzofuran-5-yl)propanoate;hydrochloride

C12H16ClNO3 — CID 171240480

IUPACmethyl (3S)-3-amino-3-(2,3-dihydro-1-benzofuran-5-yl)propanoate;hydrochloride
SMILESCOC(=O)C[C@H](N)c1ccc2c(c1)CCO2.Cl
InChIInChI=1S/C12H15NO3.ClH/c1-15-12(14)7-10(13)8-2-3-11-9(6-8)4-5-16-11;/h2-3,6,10H,4-5,7,13H2,1H3;1H/t10-;/m0./s1
InChIKeyMYVWIKQBUQBSHN-PPHPATTJSA-N
MW257.72 g/mol
LogP1.61
Rot. Bonds3

About methyl (3S)-3-amino-3-(2,3-dihydro-1-benzofuran-5-yl)propanoate;hydrochloride

methyl (3S)-3-amino-3-(2,3-dihydro-1-benzofuran-5-yl)propanoate;hydrochloride (PubChem CID 171240480) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-(2,3-dihydro-1-benzofuran-5-yl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-(2,3-dihydro-1-benzofuran-5-yl)propanoate;hydrochloride
PubChem CID171240480
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Namemethyl (3S)-3-amino-3-(2,3-dihydro-1-benzofuran-5-yl)propanoate;hydrochloride
SMILESCOC(=O)C[C@H](N)c1ccc2c(c1)CCO2.Cl
InChIInChI=1S/C12H15NO3.ClH/c1-15-12(14)7-10(13)8-2-3-11-9(6-8)4-5-16-11;/h2-3,6,10H,4-5,7,13H2,1H3;1H/t10-;/m0./s1
InChIKeyMYVWIKQBUQBSHN-PPHPATTJSA-N
XLogP1.61
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-3-(2,3-dihydro-1-benzofuran-5-yl)-N',N'-dimethylpropanehydrazide
CID 116850062
1-(2,3-dihydro-1-benzofuran-5-yl)-3-methylbutan-1-amine;hydrochloride
CID 86262999
(2R)-2-amino-2-(2,3-dihydro-1-benzofuran-5-yl)ethanol
CID 66513598
(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)-2-fluoroethanamine;hydrochloride
CID 171202474
methyl (3S)-3-amino-3-(2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethylpropanoate;hydrochloride
CID 171247194
6-amino-6-(2,3-dihydro-1-benzofuran-5-yl)hexanamide
CID 54927378
(4R)-4-amino-4-(2,3-dihydro-1-benzofuran-5-yl)butanoic acid
CID 28744449
4-amino-4-(2,3-dihydro-1-benzofuran-5-yl)butanoic acid
CID 43209176
methyl 3-(2,3-dihydro-1-benzofuran-5-yl)-2,3-dihydroxypropanoate
CID 171864210
1-(2,3-dihydro-1-benzofuran-5-yl)pentan-1-amine;hydrochloride
CID 86262922
methyl 3-[1-(2,3-dihydro-1-benzofuran-5-yl)propylamino]propanoate
CID 43774755
(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-3-fluoropropan-1-amine
CID 131499914

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-(2,3-dihydro-1-benzofuran-5-yl)propanoate;hydrochloride?
The IUPAC name of methyl (3S)-3-amino-3-(2,3-dihydro-1-benzofuran-5-yl)propanoate;hydrochloride (CID 171240480) is methyl (3S)-3-amino-3-(2,3-dihydro-1-benzofuran-5-yl)propanoate;hydrochloride.
What is the SMILES notation for methyl (3S)-3-amino-3-(2,3-dihydro-1-benzofuran-5-yl)propanoate;hydrochloride?
The canonical SMILES for methyl (3S)-3-amino-3-(2,3-dihydro-1-benzofuran-5-yl)propanoate;hydrochloride is COC(=O)C[C@H](N)c1ccc2c(c1)CCO2.Cl.
What is the InChIKey of methyl (3S)-3-amino-3-(2,3-dihydro-1-benzofuran-5-yl)propanoate;hydrochloride?
The InChIKey is MYVWIKQBUQBSHN-PPHPATTJSA-N. The full InChI is InChI=1S/C12H15NO3.ClH/c1-15-12(14)7-10(13)8-2-3-11-9(6-8)4-5-16-11;/h2-3,6,10H,4-5,7,13H2,1H3;1H/t10-;/m0./s1.
What are the key properties of methyl (3S)-3-amino-3-(2,3-dihydro-1-benzofuran-5-yl)propanoate;hydrochloride?
methyl (3S)-3-amino-3-(2,3-dihydro-1-benzofuran-5-yl)propanoate;hydrochloride has a molecular weight of 257.72 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-3-(2,3-dihydro-1-benzofuran-5-yl)propanoate;hydrochloride is sourced from PubChem (CID 171240480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).