4-(2,3-dihydro-1-benzofuran-3-ylamino)-2,2-diethyl-4-oxobutanoic acid

C16H21NO4 — CID 62065032

IUPAC4-(2,3-dihydro-1-benzofuran-3-ylamino)-2,2-diethyl-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)NC1COc2ccccc21)C(=O)O
InChIInChI=1S/C16H21NO4/c1-3-16(4-2,15(19)20)9-14(18)17-12-10-21-13-8-6-5-7-11(12)13/h5-8,12H,3-4,9-10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyUBWUMJLMCYKJEC-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.52
Rot. Bonds6

About 4-(2,3-dihydro-1-benzofuran-3-ylamino)-2,2-diethyl-4-oxobutanoic acid

4-(2,3-dihydro-1-benzofuran-3-ylamino)-2,2-diethyl-4-oxobutanoic acid (PubChem CID 62065032) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-(2,3-dihydro-1-benzofuran-3-ylamino)-2,2-diethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2,3-dihydro-1-benzofuran-3-ylamino)-2,2-diethyl-4-oxobutanoic acid
PubChem CID62065032
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name4-(2,3-dihydro-1-benzofuran-3-ylamino)-2,2-diethyl-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)NC1COc2ccccc21)C(=O)O
InChIInChI=1S/C16H21NO4/c1-3-16(4-2,15(19)20)9-14(18)17-12-10-21-13-8-6-5-7-11(12)13/h5-8,12H,3-4,9-10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyUBWUMJLMCYKJEC-UHFFFAOYSA-N
XLogP2.52
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,3-dihydro-1-benzofuran-3-yl)-1-ethyl-1-methylurea
CID 115604588
2-(4-chlorophenyl)-N-(2,3-dihydro-1-benzofuran-3-yl)acetamide
CID 110751602
2,3-dihydro-1-benzofuran-3-ylurea
CID 62065035
(2R)-2-amino-N-(2,3-dihydro-1-benzofuran-3-yl)-3-methylbutanamide
CID 79012503
2-cyano-N-(2,3-dihydro-1-benzofuran-3-yl)-2-methylpropanamide
CID 62070749
3-hydroxy-3-phenyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)butanamide
CID 110025166
4-(azepan-1-yl)-N-(2,3-dihydro-1-benzofuran-3-yl)-4-oxobutanamide
CID 135110920
3-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-1-ethyl-1-(2-methylprop-2-enyl)urea
CID 94867438
N-(2,3-dihydro-1-benzofuran-3-yl)-3-piperidin-1-ylpropanamide
CID 91785327
N-(2,3-dihydro-1-benzofuran-3-yl)-3-thiophen-2-ylpropanamide
CID 110751628
2-[(2,3-dihydro-1-benzofuran-3-ylcarbamoylamino)methyl]pentanoic acid
CID 65226384
N-[(3S)-2,3-dihydro-1-benzofuran-3-yl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide
CID 97015881

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1-benzofuran-3-ylamino)-2,2-diethyl-4-oxobutanoic acid?
The IUPAC name of 4-(2,3-dihydro-1-benzofuran-3-ylamino)-2,2-diethyl-4-oxobutanoic acid (CID 62065032) is 4-(2,3-dihydro-1-benzofuran-3-ylamino)-2,2-diethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(2,3-dihydro-1-benzofuran-3-ylamino)-2,2-diethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(2,3-dihydro-1-benzofuran-3-ylamino)-2,2-diethyl-4-oxobutanoic acid is CCC(CC)(CC(=O)NC1COc2ccccc21)C(=O)O.
What is the InChIKey of 4-(2,3-dihydro-1-benzofuran-3-ylamino)-2,2-diethyl-4-oxobutanoic acid?
The InChIKey is UBWUMJLMCYKJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-3-16(4-2,15(19)20)9-14(18)17-12-10-21-13-8-6-5-7-11(12)13/h5-8,12H,3-4,9-10H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 4-(2,3-dihydro-1-benzofuran-3-ylamino)-2,2-diethyl-4-oxobutanoic acid?
4-(2,3-dihydro-1-benzofuran-3-ylamino)-2,2-diethyl-4-oxobutanoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1-benzofuran-3-ylamino)-2,2-diethyl-4-oxobutanoic acid is sourced from PubChem (CID 62065032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).