methyl 2-amino-3-(1-benzofuran-5-yl)propanoate

C12H13NO3 — CID 170883536

IUPACmethyl 2-amino-3-(1-benzofuran-5-yl)propanoate
SMILESCOC(=O)C(N)Cc1ccc2occc2c1
InChIInChI=1S/C12H13NO3/c1-15-12(14)10(13)7-8-2-3-11-9(6-8)4-5-16-11/h2-6,10H,7,13H2,1H3
InChIKeyYQAJOSMZWQDRRW-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.48
Rot. Bonds3

About methyl 2-amino-3-(1-benzofuran-5-yl)propanoate

methyl 2-amino-3-(1-benzofuran-5-yl)propanoate (PubChem CID 170883536) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is methyl 2-amino-3-(1-benzofuran-5-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(1-benzofuran-5-yl)propanoate
PubChem CID170883536
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Namemethyl 2-amino-3-(1-benzofuran-5-yl)propanoate
SMILESCOC(=O)C(N)Cc1ccc2occc2c1
InChIInChI=1S/C12H13NO3/c1-15-12(14)10(13)7-8-2-3-11-9(6-8)4-5-16-11/h2-6,10H,7,13H2,1H3
InChIKeyYQAJOSMZWQDRRW-UHFFFAOYSA-N
XLogP1.48
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-amino-3-(6-methoxynaphthalen-2-yl)propanoate
CID 171238349
methyl 2-amino-3-(6-hydroxynaphthalen-2-yl)propanoate;hydrochloride
CID 54768230
methyl (2R)-2-amino-3-(3,4-dimethylphenyl)propanoate
CID 145416225
(2S)-1-(1-benzofuran-5-yl)butan-2-amine
CID 168924100
methyl 2-amino-3-(4-fluoro-3-hydroxyphenyl)propanoate
CID 77391788
(2S)-3-(1-benzofuran-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 15481925
4-(1-benzofuran-5-yl)butan-2-one
CID 70511812
(2S)-2-amino-4-(1-benzofuran-5-yl)butanoic acid
CID 168737389
methyl 2-amino-3-(4-methoxyphenyl)propanoate chloride
CID 162332781
methyl 2-amino-3-(3,4-dichlorophenyl)propanoate;hydrochloride
CID 68772138
3-(1-benzofuran-5-yl)-2-methylpropanal
CID 83829075
methyl 2-amino-3-(3-amino-4-hydroxyphenyl)propanoate
CID 86019498

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(1-benzofuran-5-yl)propanoate?
The IUPAC name of methyl 2-amino-3-(1-benzofuran-5-yl)propanoate (CID 170883536) is methyl 2-amino-3-(1-benzofuran-5-yl)propanoate.
What is the SMILES notation for methyl 2-amino-3-(1-benzofuran-5-yl)propanoate?
The canonical SMILES for methyl 2-amino-3-(1-benzofuran-5-yl)propanoate is COC(=O)C(N)Cc1ccc2occc2c1.
What is the InChIKey of methyl 2-amino-3-(1-benzofuran-5-yl)propanoate?
The InChIKey is YQAJOSMZWQDRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-15-12(14)10(13)7-8-2-3-11-9(6-8)4-5-16-11/h2-6,10H,7,13H2,1H3.
What are the key properties of methyl 2-amino-3-(1-benzofuran-5-yl)propanoate?
methyl 2-amino-3-(1-benzofuran-5-yl)propanoate has a molecular weight of 219.24 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(1-benzofuran-5-yl)propanoate is sourced from PubChem (CID 170883536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).