3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-oxopropanoic acid

C12H13NO4 — CID 62229922

IUPAC3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)NCC1Cc2ccccc2O1
InChIInChI=1S/C12H13NO4/c14-11(6-12(15)16)13-7-9-5-8-3-1-2-4-10(8)17-9/h1-4,9H,5-7H2,(H,13,14)(H,15,16)
InChIKeyPNWNSADJADBVJV-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.58
Rot. Bonds4

About 3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-oxopropanoic acid

3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-oxopropanoic acid (PubChem CID 62229922) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-oxopropanoic acid
PubChem CID62229922
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)NCC1Cc2ccccc2O1
InChIInChI=1S/C12H13NO4/c14-11(6-12(15)16)13-7-9-5-8-3-1-2-4-10(8)17-9/h1-4,9H,5-7H2,(H,13,14)(H,15,16)
InChIKeyPNWNSADJADBVJV-UHFFFAOYSA-N
XLogP0.58
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3,3-diphenylpropanamide
CID 55613114
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)prop-2-enamide
CID 61003696
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-hydroxypentanamide
CID 79192348
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-5-hydroxypentanamide
CID 79210222
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2,2-diphenylacetamide
CID 71897392
4-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid
CID 76937693
2-[(1R)-cyclopent-2-en-1-yl]-N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
CID 39236349
(2S)-4-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoylamino)-2-hydroxybutanoic acid
CID 107839616
5-amino-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-methylpentanamide
CID 82012136
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-(prop-2-enylamino)acetamide
CID 79279793
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 78924277
2-(1-aminocyclopentyl)-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)acetamide
CID 64676743

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-oxopropanoic acid?
The IUPAC name of 3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-oxopropanoic acid (CID 62229922) is 3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-oxopropanoic acid.
What is the SMILES notation for 3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-oxopropanoic acid?
The canonical SMILES for 3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-oxopropanoic acid is O=C(O)CC(=O)NCC1Cc2ccccc2O1.
What is the InChIKey of 3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-oxopropanoic acid?
The InChIKey is PNWNSADJADBVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c14-11(6-12(15)16)13-7-9-5-8-3-1-2-4-10(8)17-9/h1-4,9H,5-7H2,(H,13,14)(H,15,16).
What are the key properties of 3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-oxopropanoic acid?
3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-oxopropanoic acid has a molecular weight of 235.24 g/mol, XLogP of 0.58, 4 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-2-ylmethylamino)-3-oxopropanoic acid is sourced from PubChem (CID 62229922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).