tert-butyl 2-(1-benzofuran-3-ylamino)-2-oxoacetate

C14H15NO4 — CID 115141648

IUPACtert-butyl 2-(1-benzofuran-3-ylamino)-2-oxoacetate
SMILESCC(C)(C)OC(=O)C(=O)Nc1coc2ccccc12
InChIInChI=1S/C14H15NO4/c1-14(2,3)19-13(17)12(16)15-10-8-18-11-7-5-4-6-9(10)11/h4-8H,1-3H3,(H,15,16)
InChIKeyGFJVNSAOAIBGDN-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.71
Rot. Bonds1

About tert-butyl 2-(1-benzofuran-3-ylamino)-2-oxoacetate

tert-butyl 2-(1-benzofuran-3-ylamino)-2-oxoacetate (PubChem CID 115141648) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is tert-butyl 2-(1-benzofuran-3-ylamino)-2-oxoacetate.

Molecular Properties

Compound Nametert-butyl 2-(1-benzofuran-3-ylamino)-2-oxoacetate
PubChem CID115141648
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Nametert-butyl 2-(1-benzofuran-3-ylamino)-2-oxoacetate
SMILESCC(C)(C)OC(=O)C(=O)Nc1coc2ccccc12
InChIInChI=1S/C14H15NO4/c1-14(2,3)19-13(17)12(16)15-10-8-18-11-7-5-4-6-9(10)11/h4-8H,1-3H3,(H,15,16)
InChIKeyGFJVNSAOAIBGDN-UHFFFAOYSA-N
XLogP2.71
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(1-benzofuran-3-yl)-3-oxopropanoate
CID 22925275
tert-butyl N-(6-fluoro-1-benzofuran-3-yl)carbamate
CID 130116518
N-(1-benzofuran-3-yl)-1-benzofuran-3-amine
CID 53410322
tert-butyl 2-(2,5-dimethoxyanilino)-2-oxoacetate
CID 174759761
tert-butyl N-[(2S)-1-(1-benzofuran-3-yl)-3-hydroxypropan-2-yl]carbamate
CID 140937790
tert-butyl 2-amino-4-(1-benzofuran-3-yl)-4-oxobutanoate
CID 83224735
tert-butyl 2-(5-bromo-2-methylanilino)-2-oxoacetate
CID 115141643
N-(1-benzofuran-3-yl)piperidine-4-carboxamide
CID 115159983
methyl 2-[(6-hydroxy-4-oxochromen-3-yl)amino]-2-oxoacetate
CID 70610675
tert-butyl 5-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]benzoate
CID 19261414
2-(1-benzofuran-3-yl)-2-methylpropanoic acid
CID 84734012
tert-butyl [(4-oxochromen-3-yl)-phenylmethyl] carbonate
CID 102204800

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1-benzofuran-3-ylamino)-2-oxoacetate?
The IUPAC name of tert-butyl 2-(1-benzofuran-3-ylamino)-2-oxoacetate (CID 115141648) is tert-butyl 2-(1-benzofuran-3-ylamino)-2-oxoacetate.
What is the SMILES notation for tert-butyl 2-(1-benzofuran-3-ylamino)-2-oxoacetate?
The canonical SMILES for tert-butyl 2-(1-benzofuran-3-ylamino)-2-oxoacetate is CC(C)(C)OC(=O)C(=O)Nc1coc2ccccc12.
What is the InChIKey of tert-butyl 2-(1-benzofuran-3-ylamino)-2-oxoacetate?
The InChIKey is GFJVNSAOAIBGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-14(2,3)19-13(17)12(16)15-10-8-18-11-7-5-4-6-9(10)11/h4-8H,1-3H3,(H,15,16).
What are the key properties of tert-butyl 2-(1-benzofuran-3-ylamino)-2-oxoacetate?
tert-butyl 2-(1-benzofuran-3-ylamino)-2-oxoacetate has a molecular weight of 261.28 g/mol, XLogP of 2.71, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1-benzofuran-3-ylamino)-2-oxoacetate is sourced from PubChem (CID 115141648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).