methyl 4-(3-amino-1-benzofuran-2-yl)-4-oxobutanoate

C13H13NO4 — CID 649591

IUPACmethyl 4-(3-amino-1-benzofuran-2-yl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1oc2ccccc2c1N
InChIInChI=1S/C13H13NO4/c1-17-11(16)7-6-9(15)13-12(14)8-4-2-3-5-10(8)18-13/h2-5H,6-7,14H2,1H3
InChIKeyHHBFPHIJQNHQBQ-UHFFFAOYSA-N
MW247.25 g/mol
LogP2.15
Rot. Bonds4

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

methyl 4-(3-amino-1-benzofuran-2-yl)-4-oxobutanoate (PubChem CID 649591) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is methyl 4-(3-amino-1-benzofuran-2-yl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(3-amino-1-benzofuran-2-yl)-4-oxobutanoate
PubChem CID649591
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Namemethyl 4-(3-amino-1-benzofuran-2-yl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1oc2ccccc2c1N
InChIInChI=1S/C13H13NO4/c1-17-11(16)7-6-9(15)13-12(14)8-4-2-3-5-10(8)18-13/h2-5H,6-7,14H2,1H3
InChIKeyHHBFPHIJQNHQBQ-UHFFFAOYSA-N
XLogP2.15
TPSA82.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-1-benzofuran-2-carboxamide
CID 600546
tert-butyl 3-amino-1-benzofuran-2-carboxylate
CID 67529854
methyl 3-(2-methoxy-2-oxoethyl)-1-benzofuran-2-carboxylate
CID 10514679
(3-amino-1-benzofuran-2-yl)-(4-methylphenyl)methanone
CID 619566
[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
CID 55306076
(3-amino-1-benzofuran-2-yl)-cyclopropylmethanone
CID 608478
(3-amino-1-benzofuran-2-yl)-(2,5-dimethoxyphenyl)methanone
CID 622395
N-[1-(3-amino-1-benzofuran-2-yl)ethylidene]hydroxylamine
CID 71319911
methyl 4-(4-methylnaphthalen-1-yl)-4-oxobutanoate
CID 82646447
[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate
CID 55306364
bicyclo[4.1.0]hepta-1,3,5-trien-7-one;methanamine;4-methoxy-4-oxobutanoic acid
CID 174472012
methyl 4-(4-fluoronaphthalen-1-yl)-4-oxobutanoate
CID 146006988

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-amino-1-benzofuran-2-yl)-4-oxobutanoate?
The IUPAC name of methyl 4-(3-amino-1-benzofuran-2-yl)-4-oxobutanoate (CID 649591) is methyl 4-(3-amino-1-benzofuran-2-yl)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(3-amino-1-benzofuran-2-yl)-4-oxobutanoate?
The canonical SMILES for methyl 4-(3-amino-1-benzofuran-2-yl)-4-oxobutanoate is COC(=O)CCC(=O)c1oc2ccccc2c1N.
What is the InChIKey of methyl 4-(3-amino-1-benzofuran-2-yl)-4-oxobutanoate?
The InChIKey is HHBFPHIJQNHQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-17-11(16)7-6-9(15)13-12(14)8-4-2-3-5-10(8)18-13/h2-5H,6-7,14H2,1H3.
What are the key properties of methyl 4-(3-amino-1-benzofuran-2-yl)-4-oxobutanoate?
methyl 4-(3-amino-1-benzofuran-2-yl)-4-oxobutanoate has a molecular weight of 247.25 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-amino-1-benzofuran-2-yl)-4-oxobutanoate is sourced from PubChem (CID 649591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).