3-formamido-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanoic acid

C14H17NO5 — CID 115349462

IUPAC3-formamido-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanoic acid
SMILESCOc1cc2c(cc1C(CC(=O)O)NC=O)OC(C)C2
InChIInChI=1S/C14H17NO5/c1-8-3-9-4-13(19-2)10(5-12(9)20-8)11(15-7-16)6-14(17)18/h4-5,7-8,11H,3,6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyYGUDOTRQROXNLO-UHFFFAOYSA-N
MW279.29 g/mol
LogP1.28
Rot. Bonds6

About 3-formamido-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanoic acid

3-formamido-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanoic acid (PubChem CID 115349462) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 3-formamido-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanoic acid.

Molecular Properties

Compound Name3-formamido-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanoic acid
PubChem CID115349462
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name3-formamido-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanoic acid
SMILESCOc1cc2c(cc1C(CC(=O)O)NC=O)OC(C)C2
InChIInChI=1S/C14H17NO5/c1-8-3-9-4-13(19-2)10(5-12(9)20-8)11(15-7-16)6-14(17)18/h4-5,7-8,11H,3,6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyYGUDOTRQROXNLO-UHFFFAOYSA-N
XLogP1.28
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(ethylamino)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanoic acid
CID 115350135
3-(dimethylamino)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanoic acid
CID 115350104
methyl 3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-3-(methylamino)propanoate
CID 115350139
2-formamido-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanoic acid
CID 115349448
2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-formamidoacetic acid
CID 63689683
2-(ethylamino)-2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)acetic acid
CID 113291916
2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)acetic acid
CID 83890473
methyl 2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(methylamino)acetate
CID 113291917
methyl 2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(propylamino)acetate
CID 115349864
ethyl 2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(methylamino)acetate
CID 115349863
3-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]propanoic acid
CID 115349492
2-chloro-N-cyclopropyl-2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)acetamide
CID 115349620

Frequently Asked Questions

What is the IUPAC name of 3-formamido-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanoic acid?
The IUPAC name of 3-formamido-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanoic acid (CID 115349462) is 3-formamido-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanoic acid.
What is the SMILES notation for 3-formamido-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanoic acid?
The canonical SMILES for 3-formamido-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanoic acid is COc1cc2c(cc1C(CC(=O)O)NC=O)OC(C)C2.
What is the InChIKey of 3-formamido-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanoic acid?
The InChIKey is YGUDOTRQROXNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-8-3-9-4-13(19-2)10(5-12(9)20-8)11(15-7-16)6-14(17)18/h4-5,7-8,11H,3,6H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-formamido-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanoic acid?
3-formamido-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanoic acid has a molecular weight of 279.29 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formamido-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanoic acid is sourced from PubChem (CID 115349462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).