[2-(butan-2-ylamino)-2-oxoethyl] 5-amino-1-benzofuran-2-carboxylate

C15H18N2O4 — CID 61320981

IUPAC[2-(butan-2-ylamino)-2-oxoethyl] 5-amino-1-benzofuran-2-carboxylate
SMILESCCC(C)NC(=O)COC(=O)c1cc2cc(N)ccc2o1
InChIInChI=1S/C15H18N2O4/c1-3-9(2)17-14(18)8-20-15(19)13-7-10-6-11(16)4-5-12(10)21-13/h4-7,9H,3,8,16H2,1-2H3,(H,17,18)
InChIKeyVCGBUTHONWDODK-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.09
Rot. Bonds5

About [2-(butan-2-ylamino)-2-oxoethyl] 5-amino-1-benzofuran-2-carboxylate

[2-(butan-2-ylamino)-2-oxoethyl] 5-amino-1-benzofuran-2-carboxylate (PubChem CID 61320981) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is [2-(butan-2-ylamino)-2-oxoethyl] 5-amino-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(butan-2-ylamino)-2-oxoethyl] 5-amino-1-benzofuran-2-carboxylate
PubChem CID61320981
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name[2-(butan-2-ylamino)-2-oxoethyl] 5-amino-1-benzofuran-2-carboxylate
SMILESCCC(C)NC(=O)COC(=O)c1cc2cc(N)ccc2o1
InChIInChI=1S/C15H18N2O4/c1-3-9(2)17-14(18)8-20-15(19)13-7-10-6-11(16)4-5-12(10)21-13/h4-7,9H,3,8,16H2,1-2H3,(H,17,18)
InChIKeyVCGBUTHONWDODK-UHFFFAOYSA-N
XLogP2.09
TPSA94.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-methoxy-2-oxoethyl) 5-amino-1-benzofuran-2-carboxylate
CID 61323433
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 2573846
[2-(butan-2-ylamino)-2-oxoethyl] 3,5-diaminobenzoate
CID 61320645
5-amino-N-(2-methylpentan-3-yl)-1-benzofuran-2-carboxamide
CID 61469067
[2-(butan-2-ylamino)-2-oxoethyl] 5-aminopyridine-2-carboxylate
CID 81316734
methyl 2-[(5-amino-1-benzofuran-2-carbonyl)amino]propanoate
CID 61496788
5-bromo-N-butan-2-yl-1-benzofuran-2-carboxamide
CID 19225413
4-O-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296484
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 6-chloro-4-oxochromene-2-carboxylate
CID 8876830
(4-methoxy-4-oxobutyl) 5-amino-1-benzofuran-2-carboxylate
CID 61323455
5-amino-N-[1-(dimethylamino)propan-2-yl]-1-benzofuran-2-carboxamide
CID 82946153
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 2563385

Frequently Asked Questions

What is the IUPAC name of [2-(butan-2-ylamino)-2-oxoethyl] 5-amino-1-benzofuran-2-carboxylate?
The IUPAC name of [2-(butan-2-ylamino)-2-oxoethyl] 5-amino-1-benzofuran-2-carboxylate (CID 61320981) is [2-(butan-2-ylamino)-2-oxoethyl] 5-amino-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-(butan-2-ylamino)-2-oxoethyl] 5-amino-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-(butan-2-ylamino)-2-oxoethyl] 5-amino-1-benzofuran-2-carboxylate is CCC(C)NC(=O)COC(=O)c1cc2cc(N)ccc2o1.
What is the InChIKey of [2-(butan-2-ylamino)-2-oxoethyl] 5-amino-1-benzofuran-2-carboxylate?
The InChIKey is VCGBUTHONWDODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-3-9(2)17-14(18)8-20-15(19)13-7-10-6-11(16)4-5-12(10)21-13/h4-7,9H,3,8,16H2,1-2H3,(H,17,18).
What are the key properties of [2-(butan-2-ylamino)-2-oxoethyl] 5-amino-1-benzofuran-2-carboxylate?
[2-(butan-2-ylamino)-2-oxoethyl] 5-amino-1-benzofuran-2-carboxylate has a molecular weight of 290.32 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butan-2-ylamino)-2-oxoethyl] 5-amino-1-benzofuran-2-carboxylate is sourced from PubChem (CID 61320981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).