3-(2,3-dihydro-1-benzofuran-6-yl)-3-formamidopropanoic acid

C12H13NO4 — CID 165121477

IUPAC3-(2,3-dihydro-1-benzofuran-6-yl)-3-formamidopropanoic acid
SMILESO=CNC(CC(=O)O)c1ccc2c(c1)OCC2
InChIInChI=1S/C12H13NO4/c14-7-13-10(6-12(15)16)9-2-1-8-3-4-17-11(8)5-9/h1-2,5,7,10H,3-4,6H2,(H,13,14)(H,15,16)
InChIKeyYQYZAFLWRBGWNS-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.88
Rot. Bonds5

About 3-(2,3-dihydro-1-benzofuran-6-yl)-3-formamidopropanoic acid

3-(2,3-dihydro-1-benzofuran-6-yl)-3-formamidopropanoic acid (PubChem CID 165121477) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzofuran-6-yl)-3-formamidopropanoic acid.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzofuran-6-yl)-3-formamidopropanoic acid
PubChem CID165121477
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name3-(2,3-dihydro-1-benzofuran-6-yl)-3-formamidopropanoic acid
SMILESO=CNC(CC(=O)O)c1ccc2c(c1)OCC2
InChIInChI=1S/C12H13NO4/c14-7-13-10(6-12(15)16)9-2-1-8-3-4-17-11(8)5-9/h1-2,5,7,10H,3-4,6H2,(H,13,14)(H,15,16)
InChIKeyYQYZAFLWRBGWNS-UHFFFAOYSA-N
XLogP0.88
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-(3-bromo-4-methylphenyl)-3-formamidopropanoic acid
CID 105405245
(3R)-3-acetamido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 78947553
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(methylamino)propanoic acid
CID 65236261
(3R)-3-(3-cyclopropylphenyl)-3-formamidopropanoic acid
CID 79984518
4-(2,3-dihydro-1-benzofuran-6-ylamino)-3-(hydroxymethyl)-4-oxobutanoic acid
CID 167881580
(3S)-3-(3-bromo-4-methoxyphenyl)-3-formamidopropanoic acid
CID 78961802
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(ethylamino)propanoic acid
CID 65234367
(3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylsulfanyl)propanoylamino]propanoic acid
CID 54355895
3-(4-chlorophenyl)-5-[2-(2,3-dihydro-1-benzofuran-6-yl)ethylamino]-5-oxopentanoic acid
CID 164969282
3-(2,3-dihydro-1-benzofuran-5-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103667865
1-(2,3-dihydro-1-benzofuran-6-yl)ethanamine;hydrochloride
CID 91758963
acetic acid;6-methyl-2,3-dihydro-1-benzofuran
CID 156753873

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzofuran-6-yl)-3-formamidopropanoic acid?
The IUPAC name of 3-(2,3-dihydro-1-benzofuran-6-yl)-3-formamidopropanoic acid (CID 165121477) is 3-(2,3-dihydro-1-benzofuran-6-yl)-3-formamidopropanoic acid.
What is the SMILES notation for 3-(2,3-dihydro-1-benzofuran-6-yl)-3-formamidopropanoic acid?
The canonical SMILES for 3-(2,3-dihydro-1-benzofuran-6-yl)-3-formamidopropanoic acid is O=CNC(CC(=O)O)c1ccc2c(c1)OCC2.
What is the InChIKey of 3-(2,3-dihydro-1-benzofuran-6-yl)-3-formamidopropanoic acid?
The InChIKey is YQYZAFLWRBGWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c14-7-13-10(6-12(15)16)9-2-1-8-3-4-17-11(8)5-9/h1-2,5,7,10H,3-4,6H2,(H,13,14)(H,15,16).
What are the key properties of 3-(2,3-dihydro-1-benzofuran-6-yl)-3-formamidopropanoic acid?
3-(2,3-dihydro-1-benzofuran-6-yl)-3-formamidopropanoic acid has a molecular weight of 235.24 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1-benzofuran-6-yl)-3-formamidopropanoic acid is sourced from PubChem (CID 165121477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).