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

C14H20ClNO3 — CID 171247194

IUPACmethyl (3S)-3-amino-3-(2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethylpropanoate;hydrochloride
SMILESCOC(=O)C(C)(C)[C@@H](N)c1ccc2c(c1)CCO2.Cl
InChIInChI=1S/C14H19NO3.ClH/c1-14(2,13(16)17-3)12(15)10-4-5-11-9(8-10)6-7-18-11;/h4-5,8,12H,6-7,15H2,1-3H3;1H/t12-;/m0./s1
InChIKeyLDINRQRORCYPIF-YDALLXLXSA-N
MW285.77 g/mol
LogP2.24
Rot. Bonds3

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

methyl (3S)-3-amino-3-(2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethylpropanoate;hydrochloride (PubChem CID 171247194) has the molecular formula C14H20ClNO3 and a molecular weight of 285.77 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-(2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethylpropanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-(2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethylpropanoate;hydrochloride
PubChem CID171247194
Molecular FormulaC14H20ClNO3
Molecular Weight285.77 g/mol
Exact Mass285.11
IUPAC Namemethyl (3S)-3-amino-3-(2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethylpropanoate;hydrochloride
SMILESCOC(=O)C(C)(C)[C@@H](N)c1ccc2c(c1)CCO2.Cl
InChIInChI=1S/C14H19NO3.ClH/c1-14(2,13(16)17-3)12(15)10-4-5-11-9(8-10)6-7-18-11;/h4-5,8,12H,6-7,15H2,1-3H3;1H/t12-;/m0./s1
InChIKeyLDINRQRORCYPIF-YDALLXLXSA-N
XLogP2.24
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethylpropanoate;hydrochloride
CID 171248716
1-(2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethylpropan-1-amine
CID 43198411
methyl (3S)-3-amino-3-(2,3-dihydro-1-benzofuran-5-yl)propanoate;hydrochloride
CID 171240480
1-(2,3-dihydro-1-benzofuran-5-yl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 113425110
(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-2,2,2-trifluoroethanamine;hydrochloride
CID 171240485
methyl 3-(2,3-dihydro-1-benzofuran-5-yl)-2,3-dihydroxypropanoate
CID 171864210
1-(2,3-dihydro-1-benzofuran-5-yl)-2,2,2-trifluoroethanamine
CID 43198478
methyl 2-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methyl]-3-methylbutanoate
CID 62394211
methyl 2-[2,3-dihydro-1-benzofuran-5-yl(methyl)amino]-2-methylpropanoate
CID 115128392
(2R)-2-amino-2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid
CID 93297974
(2S)-2-amino-2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid
CID 66510589
3-amino-3-(2,3-dihydro-1-benzofuran-5-yl)-N',N'-dimethylpropanehydrazide
CID 116850062

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-(2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethylpropanoate;hydrochloride?
The IUPAC name of methyl (3S)-3-amino-3-(2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethylpropanoate;hydrochloride (CID 171247194) is methyl (3S)-3-amino-3-(2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethylpropanoate;hydrochloride.
What is the SMILES notation for methyl (3S)-3-amino-3-(2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethylpropanoate;hydrochloride?
The canonical SMILES for methyl (3S)-3-amino-3-(2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethylpropanoate;hydrochloride is COC(=O)C(C)(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)-2,2-dimethylpropanoate;hydrochloride?
The InChIKey is LDINRQRORCYPIF-YDALLXLXSA-N. The full InChI is InChI=1S/C14H19NO3.ClH/c1-14(2,13(16)17-3)12(15)10-4-5-11-9(8-10)6-7-18-11;/h4-5,8,12H,6-7,15H2,1-3H3;1H/t12-;/m0./s1.
What are the key properties of methyl (3S)-3-amino-3-(2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethylpropanoate;hydrochloride?
methyl (3S)-3-amino-3-(2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethylpropanoate;hydrochloride has a molecular weight of 285.77 g/mol, XLogP of 2.24, 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)-2,2-dimethylpropanoate;hydrochloride is sourced from PubChem (CID 171247194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).