methyl (2S)-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-3-hydroxypropanoate

C13H17NO4 — CID 139239850

IUPACmethyl (2S)-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-3-hydroxypropanoate
SMILESCOC(=O)[C@H](CO)NCc1ccc2c(c1)CCO2
InChIInChI=1S/C13H17NO4/c1-17-13(16)11(8-15)14-7-9-2-3-12-10(6-9)4-5-18-12/h2-3,6,11,14-15H,4-5,7-8H2,1H3/t11-/m0/s1
InChIKeyLDQASUBRUTVZOP-NSHDSACASA-N
MW251.28 g/mol
LogP0.25
Rot. Bonds5

About methyl (2S)-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-3-hydroxypropanoate

methyl (2S)-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-3-hydroxypropanoate (PubChem CID 139239850) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is methyl (2S)-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-3-hydroxypropanoate
PubChem CID139239850
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namemethyl (2S)-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-3-hydroxypropanoate
SMILESCOC(=O)[C@H](CO)NCc1ccc2c(c1)CCO2
InChIInChI=1S/C13H17NO4/c1-17-13(16)11(8-15)14-7-9-2-3-12-10(6-9)4-5-18-12/h2-3,6,11,14-15H,4-5,7-8H2,1H3/t11-/m0/s1
InChIKeyLDQASUBRUTVZOP-NSHDSACASA-N
XLogP0.25
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-3-hydroxypropanoate?
The IUPAC name of methyl (2S)-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-3-hydroxypropanoate (CID 139239850) is methyl (2S)-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-3-hydroxypropanoate.
What is the SMILES notation for methyl (2S)-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-3-hydroxypropanoate?
The canonical SMILES for methyl (2S)-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-3-hydroxypropanoate is COC(=O)[C@H](CO)NCc1ccc2c(c1)CCO2.
What is the InChIKey of methyl (2S)-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-3-hydroxypropanoate?
The InChIKey is LDQASUBRUTVZOP-NSHDSACASA-N. The full InChI is InChI=1S/C13H17NO4/c1-17-13(16)11(8-15)14-7-9-2-3-12-10(6-9)4-5-18-12/h2-3,6,11,14-15H,4-5,7-8H2,1H3/t11-/m0/s1.
What are the key properties of methyl (2S)-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-3-hydroxypropanoate?
methyl (2S)-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-3-hydroxypropanoate has a molecular weight of 251.28 g/mol, XLogP of 0.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-3-hydroxypropanoate is sourced from PubChem (CID 139239850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).