tert-butyl 2-amino-4-(1-benzofuran-3-yl)-4-oxobutanoate

C16H19NO4 — CID 83224735

IUPACtert-butyl 2-amino-4-(1-benzofuran-3-yl)-4-oxobutanoate
SMILESCC(C)(C)OC(=O)C(N)CC(=O)c1coc2ccccc12
InChIInChI=1S/C16H19NO4/c1-16(2,3)21-15(19)12(17)8-13(18)11-9-20-14-7-5-4-6-10(11)14/h4-7,9,12H,8,17H2,1-3H3
InChIKeyUOSQPSWIAYWAOP-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.67
Rot. Bonds4

About tert-butyl 2-amino-4-(1-benzofuran-3-yl)-4-oxobutanoate

tert-butyl 2-amino-4-(1-benzofuran-3-yl)-4-oxobutanoate (PubChem CID 83224735) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is tert-butyl 2-amino-4-(1-benzofuran-3-yl)-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 2-amino-4-(1-benzofuran-3-yl)-4-oxobutanoate
PubChem CID83224735
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Nametert-butyl 2-amino-4-(1-benzofuran-3-yl)-4-oxobutanoate
SMILESCC(C)(C)OC(=O)C(N)CC(=O)c1coc2ccccc12
InChIInChI=1S/C16H19NO4/c1-16(2,3)21-15(19)12(17)8-13(18)11-9-20-14-7-5-4-6-10(11)14/h4-7,9,12H,8,17H2,1-3H3
InChIKeyUOSQPSWIAYWAOP-UHFFFAOYSA-N
XLogP2.67
TPSA82.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-(1-benzofuran-3-yl)-3-oxopropanoate
CID 22925275
4-amino-1-(1-benzofuran-3-yl)-3-methylbutan-1-one
CID 116916164
2-amino-1-(1-benzofuran-3-yl)-2-methylpropan-1-one
CID 116915418
CID 89242212
CID 89242212
1-(1-benzofuran-3-yl)-2-chloroethanone
CID 77174807
tert-butyl 2-amino-4-(2,5-dichlorophenyl)-4-oxobutanoate
CID 83226474
1-(1-benzofuran-3-yl)-2-hydroxypropan-1-one
CID 83697645
1-(1-benzofuran-3-yl)-2-[methyl(propan-2-yl)amino]ethanone
CID 43794594
1-(1-benzofuran-3-yl)-2-propan-2-ylsulfonylethanone
CID 64635615
N-[(2R)-1-aminopropan-2-yl]-1-benzofuran-3-carboxamide
CID 104872934
1-(1-benzofuran-3-yl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 43799431
tert-butyl N-[(2S)-1-(1-benzofuran-3-yl)-3-hydroxypropan-2-yl]carbamate
CID 140937790

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-4-(1-benzofuran-3-yl)-4-oxobutanoate?
The IUPAC name of tert-butyl 2-amino-4-(1-benzofuran-3-yl)-4-oxobutanoate (CID 83224735) is tert-butyl 2-amino-4-(1-benzofuran-3-yl)-4-oxobutanoate.
What is the SMILES notation for tert-butyl 2-amino-4-(1-benzofuran-3-yl)-4-oxobutanoate?
The canonical SMILES for tert-butyl 2-amino-4-(1-benzofuran-3-yl)-4-oxobutanoate is CC(C)(C)OC(=O)C(N)CC(=O)c1coc2ccccc12.
What is the InChIKey of tert-butyl 2-amino-4-(1-benzofuran-3-yl)-4-oxobutanoate?
The InChIKey is UOSQPSWIAYWAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-16(2,3)21-15(19)12(17)8-13(18)11-9-20-14-7-5-4-6-10(11)14/h4-7,9,12H,8,17H2,1-3H3.
What are the key properties of tert-butyl 2-amino-4-(1-benzofuran-3-yl)-4-oxobutanoate?
tert-butyl 2-amino-4-(1-benzofuran-3-yl)-4-oxobutanoate has a molecular weight of 289.33 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-4-(1-benzofuran-3-yl)-4-oxobutanoate is sourced from PubChem (CID 83224735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).